[5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 636327
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1nc(nc3c1CCCC3)N)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1nc(N)nc2c1CCCC2)CC
• InChI: InChI=1S/C18H24N6O2/c1-2-24-15-7-8-23(9-12(15)14(10-25)22-24)17(26)16-11-5-3-4-6-13(11)20-18(19)21-16/h25H,2-10H2,1H3,(H2,19,20,21)
• InChIKey: RJZOHRXRKZGVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: {5-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.972978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46371055
• LogD (pH = 7.4): 0.46405533
• Log P: 0.46405986
• 摩尔折射率: 110.7827 cm^3
• 极化性: 36.309566 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3