(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3
Thuốc Gốc
Small Molecule
CTHH: C26H21N5O2
PTK: 435.4772
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H21N5O2
Phân tử khối
435.4772
Monoisotopic mass
435.169524941
InChI
InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
InChI Key
InChIKey=USPFJPDEADLGIG-HSZRJFAPSA-N
IUPAC Name
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile
Traditional IUPAC Name
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile
SMILES
[H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1
Độ hòa tan
1.00e-01 g/l
logP
2.53
logS
-3.6
pKa (strongest acidic)
17.65
pKa (Strongest Basic)
6.68
PSA
83.18 Å2
Refractivity
124.12 m3·mol-1
Polarizability
44.76 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
6
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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