[(2-cyclohexylpyrimidin-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 649374
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(ncc(cn1)CN(Cc1c2c(cncc2)ccc1)C)C1CCCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H26N4/c1-26(16-20-9-5-8-19-14-23-11-10-21(19)20)15-17-12-24-22(25-13-17)18-6-3-2-4-7-18/h5,8-14,18H,2-4,6-7,15-16H2,1H3
• InChIKey: NRNPOJUXOMWGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• 别名: 1-(2-cyclohexyl-5-pyrimidinyl)-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3564905
• LogD (pH = 7.4): 3.2125757
• Log P: 3.955562
• 摩尔折射率: 105.9975 cm^3
• 极化性: 42.109806 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.6
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5