6-(isoquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 863414
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(cc(n1)c1c2c(cncc2)ccc1)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc2c1ccnc2)N1CCOCC1
• InChI: InChI=1S/C17H17N5O/c18-16-10-15(20-17(21-16)22-6-8-23-9-7-22)14-3-1-2-12-11-19-5-4-13(12)14/h1-5,10-11H,6-9H2,(H2,18,20,21)
• InChIKey: QMDAIAZBWYQDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(isoquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-(isoquinolin-5-yl)-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-isoquinolin-5-yl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1366739
• LogD (pH = 7.4): 2.1371233
• Log P: 2.1884766
• 摩尔折射率: 90.2428 cm^3
• 极化性: 35.735516 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.16
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 2