6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 568189
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C(=O)(c1cnc(NCC2N(CCC2)CC)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C24H29N5O/c1-3-29-14-6-8-21(29)16-26-23-13-11-19(15-25-23)24(30)28(2)17-20-12-10-18-7-4-5-9-22(18)27-20/h4-5,7,9-13,15,21H,3,6,8,14,16-17H2,1-2H3,(H,25,26)
• InChIKey: HPCGLZDVDKIVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-{[(1-ethyl-2-pyrrolidinyl)methyl]amino}-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.869385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2804893
• LogD (pH = 7.4): 1.3317382
• Log P: 2.9254181
• 摩尔折射率: 121.2708 cm^3
• 极化性: 47.007587 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6