2-amino-3-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 433988
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)NC1CCN(c3cc(ccc3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N6O/c1-3-27-19-18(25-21(27)22)12-15(13-23-19)20(28)24-16-7-9-26(10-8-16)17-6-4-5-14(2)11-17/h4-6,11-13,16H,3,7-10H2,1-2H3,(H2,22,25)(H,24,28)
• InChIKey: LMBNUVKZHVIQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[1-(3-methylphenyl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.469356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0295024
• LogD (pH = 7.4): 2.3452363
• Log P: 2.3507657
• 摩尔折射率: 111.5491 cm^3
• 极化性: 41.63951 Å^3
• 极化表面积: 89.07 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.75
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4