1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thian-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 504413
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CN(CC1)C1CCSCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc(N)nc2c1cn[nH]2)C1CCSCC1
• InChI: InChI=1S/C15H23N7OS/c16-15-18-13-12(7-17-20-13)14(19-15)22-4-3-21(8-11(23)9-22)10-1-5-24-6-2-10/h7,10-11,23H,1-6,8-9H2,(H3,16,17,18,19,20)
• InChIKey: WIWQVHDXKLAFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thian-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(thian-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(tetrahydro-2H-thiopyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.646826
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0314963
• LogD (pH = 7.4): -1.3760033
• Log P: -0.3618831
• 摩尔折射率: 98.5442 cm^3
• 极化性: 36.649837 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -1.92
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2