2-tert-butyl-4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 737361
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(sc1CCCC2NC(=O)c1c(nc(nc1)C(C)(C)C)O)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-9-19-13-11(6-5-7-12(13)24-9)20-14(22)10-8-18-16(17(2,3)4)21-15(10)23/h8,11H,5-7H2,1-4H3,(H,20,22)(H,18,21,23)
• InChIKey: XMFUCPJUGHCGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.235541
• LogD (pH = 7.4): 4.2380824
• Log P: 4.2382565
• 摩尔折射率: 93.2531 cm^3
• 极化性: 35.014236 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3