6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 521048
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: C(=O)(c1cnc(N(Cc2ncc[nH]2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N(Cc1ncc[nH]1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N6O/c1-27(15-20-23-11-12-24-20)21-10-8-17(13-25-21)22(29)28(2)14-18-9-7-16-5-3-4-6-19(16)26-18/h3-13H,14-15H2,1-2H3,(H,23,24)
• InChIKey: MCDFTEPIFMPGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[(1H-imidazol-2-ylmethyl)(methyl)amino]-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6839187
• LogD (pH = 7.4): 2.3728914
• Log P: 2.3988364
• 摩尔折射率: 112.4211 cm^3
• 极化性: 43.38612 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.88
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6