4-(8-methoxy-2-methylquinolin-5-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 426214
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(cc(nc1N)c1c2c(nc(cc2)C)c(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H21N5O/c1-12-5-6-14-13(7-8-16(25-2)18(14)21-12)15-11-17(23-19(20)22-15)24-9-3-4-10-24/h5-8,11H,3-4,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: XHWOORPYJQHVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2-methylquinolin-5-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(8-methoxy-2-methylquinolin-5-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(8-methoxy-2-methylquinolin-5-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.722128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9915422
• LogD (pH = 7.4): 3.0888424
• Log P: 3.1723237
• 摩尔折射率: 99.392 cm^3
• 极化性: 39.339546 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.93
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3