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

• ChemBase编号: 416214
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C(c2nc(cs2)C)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C16H17N5O2S2/c1-8-6-25-15(18-8)9(2)21(4)16(23)11-5-17-13(20-14(11)22)12-7-24-10(3)19-12/h5-7,9H,1-4H3,(H,17,20,22)
• InChIKey: WTTAECZZRLYNCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.579309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.02462
• LogD (pH = 7.4): 3.0244703
• Log P: 3.0247512
• 摩尔折射率: 106.8101 cm^3
• 极化性: 36.565174 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4