2-ethyl-N-(5-hydroxy-4,4-dimethylpentyl)pyrimidine-5-carboxamide

• ChemBase编号: 628378
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(C(=O)NCCCC(CO)(C)C)cnc(nc1)CC
• Canonical SMILES: OCC(CCCNC(=O)c1cnc(nc1)CC)(C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-12-16-8-11(9-17-12)13(19)15-7-5-6-14(2,3)10-18/h8-9,18H,4-7,10H2,1-3H3,(H,15,19)
• InChIKey: VSEYTVNQPPORMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(5-hydroxy-4,4-dimethylpentyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(5-hydroxy-4,4-dimethylpentyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(5-hydroxy-4,4-dimethylpentyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.203111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3088868
• LogD (pH = 7.4): 1.3088986
• Log P: 1.3088994
• 摩尔折射率: 75.2217 cm^3
• 极化性: 28.503193 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.55
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7