N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 560131
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nccc(n1)c1ccccn1)C
• InChI: InChI=1S/C21H19N5O/c1-26(21-24-13-10-18(25-21)17-7-3-4-11-22-17)14-15-8-9-19(27-2)20-16(15)6-5-12-23-20/h3-13H,14H2,1-2H3
• InChIKey: LHLJNHZQGVPWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7600133
• LogD (pH = 7.4): 3.7622468
• Log P: 3.7622755
• 摩尔折射率: 104.3293 cm^3
• 极化性: 42.21352 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.53
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5