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

• ChemBase编号: 605270
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCOc2c(C)cccc2)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCOc1ccccc1C
• InChI: InChI=1S/C18H18N4O3S/c1-11-5-3-4-6-15(11)25-8-7-19-17(23)13-9-20-16(22-18(13)24)14-10-26-12(2)21-14/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: DSMKYZSAYMOAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591888
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.685985
• LogD (pH = 7.4): 3.6857176
• Log P: 3.6859887
• 摩尔折射率: 109.2734 cm^3
• 极化性: 37.575657 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6