2-{[2-amino-6-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 369032
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(nc(c2c3c(nc(cc3)C)c(cc2)OC)cc1NCCO)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C17H19N5O2/c1-10-3-4-12-11(5-6-14(24-2)16(12)20-10)13-9-15(19-7-8-23)22-17(18)21-13/h3-6,9,23H,7-8H2,1-2H3,(H3,18,19,21,22)
• InChIKey: XHWIOAPVKOYETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[2-amino-6-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-{[2-amino-6-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.556568
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.18375045
• LogD (pH = 7.4): 1.3386254
• Log P: 1.4411584
• 摩尔折射率: 93.9085 cm^3
• 极化性: 36.976215 Å^3
• 极化表面积: 106.18 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: 3
• Log P: 2.55
• LOG S: -3.75
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 5