N4-(isoquinolin-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 702766
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(cc(nc1N)C)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H17N5/c1-11-8-15(20-16(17)19-11)21(2)10-13-5-3-4-12-9-18-7-6-14(12)13/h3-9H,10H2,1-2H3,(H2,17,19,20)
• InChIKey: LPVXXEBMOCDMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(isoquinolin-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-(isoquinolin-5-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-(isoquinolin-5-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.020811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27974758
• LogD (pH = 7.4): 1.5289359
• Log P: 2.2297444
• 摩尔折射率: 85.6082 cm^3
• 极化性: 32.48461 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.08
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3