N-cyclohexyl-5-{1-[(isoquinolin-5-ylmethyl)amino]ethyl}-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 461078
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(nc(c(cn1)C(NCc1c2c(cncc2)ccc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: CC(c1cnc(nc1C)N(C1CCCCC1)C)NCc1cccc2c1ccnc2
• InChI: InChI=1S/C24H31N5/c1-17(26-15-20-9-7-8-19-14-25-13-12-22(19)20)23-16-27-24(28-18(23)2)29(3)21-10-5-4-6-11-21/h7-9,12-14,16-17,21,26H,4-6,10-11,15H2,1-3H3
• InChIKey: UXMPYWCGZCLHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-{1-[(isoquinolin-5-ylmethyl)amino]ethyl}-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-5-{1-[(isoquinolin-5-ylmethyl)amino]ethyl}-N,4-dimethylpyrimidin-2-amine
• 别名: N-cyclohexyl-5-{1-[(5-isoquinolinylmethyl)amino]ethyl}-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1680373
• LogD (pH = 7.4): 2.801464
• Log P: 4.238407
• 摩尔折射率: 119.2753 cm^3
• 极化性: 46.91669 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.56
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6