N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 554485
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2nc(c[nH]2)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1[nH]cc(n1)C)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-5-26(13-18-20-8-9-24(18)3)19(27)15-6-7-17(22-11-15)25(4)12-16-21-10-14(2)23-16/h6-11H,5,12-13H2,1-4H3,(H,21,23)
• InChIKey: AYVQCQXCSLHXMI-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[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(4-methyl-1H-imidazol-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[(4-methyl-1H-imidazol-2-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.000616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43065122
• LogD (pH = 7.4): 0.78823537
• Log P: 0.8262605
• 摩尔折射率: 105.5406 cm^3
• 极化性: 38.963085 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.65
• LOG S: -4.55
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6