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

• ChemBase编号: 602673
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(c1cnc(N(CCO)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: OCCN(c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C)C
• InChI: InChI=1S/C20H22N4O2/c1-23(11-12-25)19-10-8-16(13-21-19)20(26)24(2)14-17-9-7-15-5-3-4-6-18(15)22-17/h3-10,13,25H,11-12,14H2,1-2H3
• InChIKey: YWEPDKXTSGKNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9356375
• LogD (pH = 7.4): 2.0282502
• Log P: 2.0295649
• 摩尔折射率: 101.819 cm^3
• 极化性: 39.437355 Å^3
• 极化表面积: 69.56 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: 1.14
• LOG S: -2.73
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6