2-tert-butyl-N-(cyclohexylmethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 407027
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(c(C(=O)NCC2CCCCC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCC1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)15-18-10-12(14(21)19-15)13(20)17-9-11-7-5-4-6-8-11/h10-11H,4-9H2,1-3H3,(H,17,20)(H,18,19,21)
• InChIKey: ZGCXXHKAFUTLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-(cyclohexylmethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-(cyclohexylmethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-(cyclohexylmethyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3546257
• LogD (pH = 7.4): 4.3544927
• Log P: 4.3546295
• 摩尔折射率: 83.0636 cm^3
• 极化性: 31.443588 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.09
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4