N-[(1-hydroxycyclohexyl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 559944
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)NCC2(O)CCCCC2)c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCC1(O)CCCCC1
• InChI: InChI=1S/C13H19N3O2/c1-10-11(7-14-9-16-10)12(17)15-8-13(18)5-3-2-4-6-13/h7,9,18H,2-6,8H2,1H3,(H,15,17)
• InChIKey: GBRSHYGQHFDPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28833634
• LogD (pH = 7.4): 0.2883583
• Log P: 0.28835922
• 摩尔折射率: 68.485 cm^3
• 极化性: 25.947306 Å^3
• 极化表面积: 75.11 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: 0.38
• LOG S: -1.34
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3