N-methyl-6-(morpholin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 325504
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(N2CCOCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCOCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-24(15-18-8-6-16-4-2-3-5-19(16)23-18)21(26)17-7-9-20(22-14-17)25-10-12-27-13-11-25/h2-9,14H,10-13,15H2,1H3
• InChIKey: UXKHUDCLQXZJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(morpholin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-(morpholin-4-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-(4-morpholinyl)-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4172673
• LogD (pH = 7.4): 2.500007
• Log P: 2.5011663
• 摩尔折射率: 104.6012 cm^3
• 极化性: 40.622086 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4