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

• ChemBase编号: 485493
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(nc(nc1)C(C)(C)C)O)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-12(23-9-18-10)6-7-20(5)14(22)11-8-17-15(16(2,3)4)19-13(11)21/h8-9H,6-7H2,1-5H3,(H,17,19,21)
• InChIKey: MAOLWCPXRTUGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.884813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5044398
• LogD (pH = 7.4): 3.5046737
• Log P: 3.5048168
• 摩尔折射率: 91.2773 cm^3
• 极化性: 33.97515 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 0.76
• LOG S: -2.29
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5