N-benzyl-2-tert-butyl-4-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 529606
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1c(nc(nc1)C(C)(C)C)O)N([C@H]1[C@H](O)CCCC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1N(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-22(2,3)21-23-13-16(19(27)24-21)20(28)25(14-15-9-5-4-6-10-15)17-11-7-8-12-18(17)26/h4-6,9-10,13,17-18,26H,7-8,11-12,14H2,1-3H3,(H,23,24,27)/t17-,18-/m1/s1
• InChIKey: XLEHSNZUSDQFGO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.872596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9469047
• LogD (pH = 7.4): 4.946766
• Log P: 4.946908
• 摩尔折射率: 109.2036 cm^3
• 极化性: 41.649193 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: 2.2
• LOG S: -3.88
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5