N-cyclopropyl-4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}pyridine-2-carboxamide

• ChemBase编号: 761312
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cc(N(Cc2c3c(nccc3)c(cc2)OC)C)ccn1)NC1CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1ccnc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H22N4O2/c1-25(16-9-11-22-18(12-16)21(26)24-15-6-7-15)13-14-5-8-19(27-2)20-17(14)4-3-10-23-20/h3-5,8-12,15H,6-7,13H2,1-2H3,(H,24,26)
• InChIKey: RBKSXLOGFOVLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}pyridine-2-carboxamide
• 别名: N-cyclopropyl-4-[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.687442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4504814
• LogD (pH = 7.4): 2.5129426
• Log P: 2.513805
• 摩尔折射率: 104.1411 cm^3
• 极化性: 40.611942 Å^3
• 极化表面积: 67.35 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: 2.37
• LOG S: -3.87
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6