6-(isoquinolin-5-yl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 720923
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(nc(cc(n1)c1c2c(cncc2)ccc1)N)N1CCCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc2c1ccnc2)N1CCCC1
• InChI: InChI=1S/C17H17N5/c18-16-10-15(20-17(21-16)22-8-1-2-9-22)14-5-3-4-12-11-19-7-6-13(12)14/h3-7,10-11H,1-2,8-9H2,(H2,18,20,21)
• InChIKey: STWJOENJSRUNSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7230476
• LogD (pH = 7.4): 2.7560055
• Log P: 2.8127744
• 摩尔折射率: 88.7093 cm^3
• 极化性: 35.08583 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.88
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2