N-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 391090
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCN(CCC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCN(CC1)C)Cc1nccn1C
• InChI: InChI=1S/C19H28N6O/c1-4-24(15-18-20-8-11-23(18)3)19(26)16-6-7-17(21-14-16)25-10-5-9-22(2)12-13-25/h6-8,11,14H,4-5,9-10,12-13,15H2,1-3H3
• InChIKey: PKJWPSMVSWHUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(4-methyl-1,4-diazepan-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4546485
• LogD (pH = 7.4): -0.15833835
• Log P: 0.92280006
• 摩尔折射率: 104.9702 cm^3
• 极化性: 38.943443 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.6
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4