4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 469891
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C18H17N3O2S/c1-12-3-5-14(6-4-12)16-19-9-15(17(22)20-16)18(23)21(2)10-13-7-8-24-11-13/h3-9,11H,10H2,1-2H3,(H,19,20,22)
• InChIKey: VZKUJMPIXSSGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.786516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.606978
• LogD (pH = 7.4): 4.6068087
• Log P: 4.6069818
• 摩尔折射率: 106.0592 cm^3
• 极化性: 35.948948 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4