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

• ChemBase编号: 513015
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1cnc(NC(C2CC2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H24N4O/c1-15(16-7-8-16)24-21-12-10-18(13-23-21)22(27)26(2)14-19-11-9-17-5-3-4-6-20(17)25-19/h3-6,9-13,15-16H,7-8,14H2,1-2H3,(H,23,24)
• InChIKey: VMXSKQHHRGIIHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1569285
• LogD (pH = 7.4): 3.2797396
• Log P: 3.2815535
• 摩尔折射率: 107.6527 cm^3
• 极化性: 41.79392 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6