2-ethyl-N-[(1-hydroxycyclohexyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 392005
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)NCC2(O)CCCCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C14H21N3O2/c1-2-12-15-8-11(9-16-12)13(18)17-10-14(19)6-4-3-5-7-14/h8-9,19H,2-7,10H2,1H3,(H,17,18)
• InChIKey: GIPYECSFVDUQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(1-hydroxycyclohexyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-hydroxycyclohexyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(1-hydroxycyclohexyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0266528
• LogD (pH = 7.4): 1.0266644
• Log P: 1.0266652
• 摩尔折射率: 73.1448 cm^3
• 极化性: 27.782398 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: 0.73
• LOG S: -1.75
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4