4-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-methylphenyl)-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 431350
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C21H27N3O3/c1-3-12-24(17-6-4-5-7-18(17)25)21(27)16-13-22-19(23-20(16)26)15-10-8-14(2)9-11-15/h8-11,13,17-18,25H,3-7,12H2,1-2H3,(H,22,23,26)/t17-,18-/m1/s1
• InChIKey: KRNFFLILBIRXSH-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.78242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.631657
• LogD (pH = 7.4): 4.631486
• Log P: 4.631661
• 摩尔折射率: 115.9891 cm^3
• 极化性: 40.487053 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.07
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5