(1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol

• ChemBase编号: 759706
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H20N4O/c1-10-6-7-12(11(2)18-10)13-8-9-17-16(19-13)20-14-4-3-5-15(14)21/h6-9,14-15,21H,3-5H2,1-2H3,(H,17,19,20)/t14-,15+/m0/s1
• InChIKey: KQTOWCNQRVYMGM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• IUPAC传统名: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentan-1-ol
• 别名: (1R,2S)-2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.969472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0692927
• LogD (pH = 7.4): 1.5478247
• Log P: 1.5592414
• 摩尔折射率: 82.4271 cm^3
• 极化性: 32.36274 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.58
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 3