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

• ChemBase编号: 716459
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(Nc3ncccc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-2-26-17-15(24-19(26)20)11-13(12-22-17)18(27)25-9-6-14(7-10-25)23-16-5-3-4-8-21-16/h3-5,8,11-12,14H,2,6-7,9-10H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: UUCQRPIJVKJJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2218316
• LogD (pH = 7.4): 0.7395979
• Log P: 0.8025398
• 摩尔折射率: 105.3264 cm^3
• 极化性: 38.983944 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.85
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4