4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 743246
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2CCSCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-9-17-12(8-23-9)13-16-7-11(14(20)18-13)15(21)19(2)10-3-5-22-6-4-10/h7-8,10H,3-6H2,1-2H3,(H,16,18,20)
• InChIKey: GOMAIWOISHMBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(thian-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(tetrahydro-2H-thiopyran-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.585155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6333756
• LogD (pH = 7.4): 2.6331036
• Log P: 2.633379
• 摩尔折射率: 103.0298 cm^3
• 极化性: 35.249123 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3