1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 583934
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)(Cn1cncc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H23N7O2/c1-2-25-15-14(22-17(25)19)9-13(10-21-15)16(26)24-6-3-18(27,4-7-24)11-23-8-5-20-12-23/h5,8-10,12,27H,2-4,6-7,11H2,1H3,(H2,19,22)
• InChIKey: LUEFRPZTUPYPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2740252
• LogD (pH = 7.4): -0.7743964
• Log P: -0.7081506
• 摩尔折射率: 101.0094 cm^3
• 极化性: 37.97007 Å^3
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -2.92
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 4