[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 687139
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1(Cc2c(C1)ccc(c2)CN(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(C2)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H30N4/c1-25(13-17-8-9-20-15-26(2)16-21(20)10-17)14-18-11-23-22(24-12-18)19-6-4-3-5-7-19/h8-12,19H,3-7,13-16H2,1-2H3
• InChIKey: HWPBSYRZOFNTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.010856447
• LogD (pH = 7.4): 3.1111624
• Log P: 3.878028
• 摩尔折射率: 108.8015 cm^3
• 极化性: 41.7722 Å^3
• 极化表面积: 32.26 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: 2.9
• LOG S: -3.22
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5