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

• ChemBase编号: 757241
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(CC2N(C)CCCC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CC1CCCCN1C)C)Cc1nccn1C
• InChI: InChI=1S/C21H32N6O/c1-5-27(16-20-22-11-13-25(20)3)21(28)17-9-10-19(23-14-17)26(4)15-18-8-6-7-12-24(18)2/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3
• InChIKey: SLAHACRLPPTJQI-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-methylpiperidin-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(1-methylpiperidin-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-piperidinyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6734029
• LogD (pH = 7.4): 0.55059004
• Log P: 1.9444985
• 摩尔折射率: 113.886 cm^3
• 极化性: 42.624218 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: 2.09
• LOG S: -2.65
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6