(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-o
Thuốc Gốc
Small Molecule
CTHH: C19H23N5OS
PTK: 369.484
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
369.484
Monoisotopic mass
369.162331073
InChI
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
InChI Key
InChIKey=DIGGNILBPCEZIV-CVEARBPZSA-N
IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
Traditional IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
SMILES
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1
Độ hòa tan
5.51e-02 g/l
logP
2.06
logS
-3.8
pKa (strongest acidic)
13.47
pKa (Strongest Basic)
8.67
PSA
91.06 Å2
Refractivity
107.18 m3·mol-1
Polarizability
40.51 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading