4-methyl-2-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 560921
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1sc(nc1C)C(C)C)Cc1cnccn1
• InChI: InChI=1S/C15H20N4OS/c1-9(2)15-19-11(4)13(21-15)14(20)18-10(3)7-12-8-16-5-6-17-12/h5-6,8-10H,7H2,1-4H3,(H,18,20)
• InChIKey: TUTHUKVBPCBKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.985408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3608774
• LogD (pH = 7.4): 1.3609384
• Log P: 1.3609393
• 摩尔折射率: 82.154 cm^3
• 极化性: 31.5062 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.23
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5