4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 497853
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(c(C(=O)N[C@@H]2[C@@H](O)CCCC2)cnc1c1ccccc1)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-14-9-5-4-8-13(14)19-16(22)12-10-18-15(20-17(12)23)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,21H,4-5,8-9H2,(H,19,22)(H,18,20,23)/t13-,14-/m0/s1
• InChIKey: YMXIZUXCKJUFKP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1S*,2S*)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789754
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0532706
• LogD (pH = 7.4): 3.0531023
• Log P: 3.0532742
• 摩尔折射率: 96.7786 cm^3
• 极化性: 33.206833 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3