N-[1-(4-fluorophenyl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 325283
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2ccc(cc2)F)C)cn1)O
• Canonical SMILES: Fc1ccc(cc1)C(NC(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C17H15FN4O2S/c1-9(11-3-5-12(18)6-4-11)20-16(23)13-7-19-15(22-17(13)24)14-8-25-10(2)21-14/h3-9H,1-2H3,(H,20,23)(H,19,22,24)
• InChIKey: SYKDXGQEJIGUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.589837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.870841
• LogD (pH = 7.4): 3.870572
• Log P: 3.8708444
• 摩尔折射率: 102.9278 cm^3
• 极化性: 34.827057 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4