N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 671556
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nc(c2cnccc2)ccn1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(c1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C21H19N5O/c1-26(21-24-12-9-18(25-21)15-5-3-10-22-13-15)14-16-7-8-19(27-2)20-17(16)6-4-11-23-20/h3-13H,14H2,1-2H3
• InChIKey: YVQUEKFIMRTMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3510265
• LogD (pH = 7.4): 3.3760962
• Log P: 3.376425
• 摩尔折射率: 104.7013 cm^3
• 极化性: 42.208363 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: 3.08
• LOG S: -4.53
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5