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

• ChemBase编号: 717626
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)(c1cnccc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-2-25-16-15(23-18(25)20)10-13(11-22-16)17(26)24-8-5-19(27,6-9-24)14-4-3-7-21-12-14/h3-4,7,10-12,27H,2,5-6,8-9H2,1H3,(H2,20,23)
• InChIKey: KWEKDOINHRKXLX-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-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19836347
• LogD (pH = 7.4): -0.10948688
• Log P: -0.10827688
• 摩尔折射率: 101.5246 cm^3
• 极化性: 38.465878 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: -1.1
• LOG S: -3.12
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3