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

• ChemBase编号: 471814
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: n1c(c(C(=O)NCCc2nc(c(s2)C)C)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H16N4O2S2/c1-9-10(2)24-13(19-9)5-6-17-15(21)11-8-18-14(20-16(11)22)12-4-3-7-23-12/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)(H,18,20,22)
• InChIKey: UCBGUSJAFHSMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5880084
• LogD (pH = 7.4): 3.5889533
• Log P: 3.5891912
• 摩尔折射率: 104.788 cm^3
• 极化性: 35.573067 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5