2-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 844517
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(n(nc1C)CCC)C)c2)N)CC
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnc2c(c1)nc(n2CC)N)C
• InChI: InChI=1S/C18H25N7O/c1-5-7-25-12(4)14(11(3)23-25)10-21-17(26)13-8-15-16(20-9-13)24(6-2)18(19)22-15/h8-9H,5-7,10H2,1-4H3,(H2,19,22)(H,21,26)
• InChIKey: MGGPWLJPONGNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.099991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2444245
• LogD (pH = 7.4): 1.2815195
• Log P: 1.282013
• 摩尔折射率: 113.0881 cm^3
• 极化性: 37.881462 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.92
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6