[1-({[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol

• ChemBase编号: 651077
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(ncc(cn1)CN(CC1(CO)CCCC1)C)C1CCCCC1
• Canonical SMILES: OCC1(CCCC1)CN(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C19H31N3O/c1-22(14-19(15-23)9-5-6-10-19)13-16-11-20-18(21-12-16)17-7-3-2-4-8-17/h11-12,17,23H,2-10,13-15H2,1H3
• InChIKey: XWFLVPYPIVOAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol
• IUPAC传统名: [1-({[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino}methyl)cyclopentyl]methanol
• 别名: (1-{[[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6052808
• LogD (pH = 7.4): 2.394496
• Log P: 3.2300708
• 摩尔折射率: 94.4084 cm^3
• 极化性: 36.772915 Å^3
• 极化表面积: 49.25 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: 2.63
• LOG S: -2.75
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6