N-ethyl-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-amine

• ChemBase编号: 680773
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(nc(ccn1)NCC)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: CCNc1ccnc(n1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C17H18N4O/c1-4-18-15-9-10-19-17(21-15)13-7-8-14(22-3)16-12(13)6-5-11(2)20-16/h5-10H,4H2,1-3H3,(H,18,19,21)
• InChIKey: INKSHXHOAZOCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-amine
• 别名: N-ethyl-2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.805119
• LogD (pH = 7.4): 3.0846229
• Log P: 3.0896938
• 摩尔折射率: 98.3653 cm^3
• 极化性: 34.572693 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.56
• LOG S: -3.53
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4