N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 743464
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(C(=O)NCC(c2ccc(cc2)O)O)c(ncnc1)C
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1cncnc1C)O
• InChI: InChI=1S/C14H15N3O3/c1-9-12(6-15-8-17-9)14(20)16-7-13(19)10-2-4-11(18)5-3-10/h2-6,8,13,18-19H,7H2,1H3,(H,16,20)
• InChIKey: USQNJLBCBSHVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.045925885
• LogD (pH = 7.4): 0.04234812
• Log P: 0.045994837
• 摩尔折射率: 73.8449 cm^3
• 极化性: 27.670889 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: -0.26
• LOG S: -1.7
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4