N2-(isoquinolin-5-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 843422
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(N(Cc2c3c(cncc3)ccc2)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H17N5/c1-17-15-7-9-19-16(20-15)21(2)11-13-5-3-4-12-10-18-8-6-14(12)13/h3-10H,11H2,1-2H3,(H,17,19,20)
• InChIKey: VLGZZMQRDARZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(isoquinolin-5-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(isoquinolin-5-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-(isoquinolin-5-ylmethyl)-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0670608
• LogD (pH = 7.4): 2.2428715
• Log P: 2.4000785
• 摩尔折射率: 86.5101 cm^3
• 极化性: 32.564823 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4