(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-
Thuốc Gốc
Small Molecule
CTHH: C27H27N5O2
PTK: 453.5356
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H27N5O2
Phân tử khối
453.5356
Monoisotopic mass
453.216475133
InChI
InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1
InChI Key
InChIKey=GBEQWWUQNVMGMR-PSUQPPDWSA-N
IUPAC Name
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile
Traditional IUPAC Name
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile
SMILES
[H][C@]12CCN(C1=O)C1=CC=CC3=CC=C(O[C@@]4([H])CC(CN5C=NC=C5CCN2)=CC[C@]4([H])C#N)C=C13
Độ hòa tan
1.16e-01 g/l
logP
1.68
logS
-3.6
pKa (strongest acidic)
17.66
pKa (Strongest Basic)
7.61
PSA
83.18 Å2
Refractivity
129.92 m3·mol-1
Polarizability
49.25 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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