N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 497189
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(CC2N(CCC2)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CC1CCCN1C)C)Cc1nccn1C
• InChI: InChI=1S/C20H30N6O/c1-5-26(15-19-21-10-12-24(19)3)20(27)16-8-9-18(22-13-16)25(4)14-17-7-6-11-23(17)2/h8-10,12-13,17H,5-7,11,14-15H2,1-4H3
• InChIKey: JAJBWFZGQQKUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(1-methylpyrrolidin-2-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(1-methyl-2-pyrrolidinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.192827
• LogD (pH = 7.4): -0.0130256815
• Log P: 1.4999298
• 摩尔折射率: 109.285 cm^3
• 极化性: 40.783615 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.27
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6