[(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol

• ChemBase编号: 444778
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(nccc1C1CCCC1)NC[C@H]1CC[C@@H](CC1)CO
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O/c21-12-14-7-5-13(6-8-14)11-19-17-18-10-9-16(20-17)15-3-1-2-4-15/h9-10,13-15,21H,1-8,11-12H2,(H,18,19,20)/t13-,14-
• InChIKey: GPWLUHASXCBUIO-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: [(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol
• IUPAC传统名: [(1r,4r)-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl]methanol
• 别名: (trans-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}cyclohexyl)methanol

理论计算性质

JChem

• Acid pKa: 15.873462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0299647
• LogD (pH = 7.4): 3.0439987
• Log P: 3.0441809
• 摩尔折射率: 86.2001 cm^3
• 极化性: 32.700043 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.09
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5