4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 559105
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(C(=O)N(C)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7O2/c1-4-23-13-12(19-15(23)17)9-11(10-18-13)14(24)21-5-7-22(8-6-21)16(25)20(2)3/h9-10H,4-8H2,1-3H3,(H2,17,19)
• InChIKey: ZZJLZJYLPJVLBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.704689
• LogD (pH = 7.4): -0.66955376
• Log P: -0.6690854
• 摩尔折射率: 94.2464 cm^3
• 极化性: 35.22099 Å^3
• 极化表面积: 100.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.19
• LOG S: -2.15
• 极化表面积: 100.59 Å^2
• 可自由旋转的化学键: 2