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

• ChemBase编号: 651142
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(C2=CCCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(12-6-4-3-5-7-12)19-16(22)13-8-18-15(21-17(13)23)14-9-24-11(2)20-14/h6,8-10H,3-5,7H2,1-2H3,(H,19,22)(H,18,21,23)
• InChIKey: JJRXGDJVAVQMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.590537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7134943
• LogD (pH = 7.4): 3.713226
• Log P: 3.7134979
• 摩尔折射率: 104.6168 cm^3
• 极化性: 35.604492 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: 3.0
• LOG S: -4.27
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4