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

• ChemBase编号: 642200
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H18N4OS/c1-8(2)14-18-10(4)12(20-14)13(19)17-7-11-6-15-9(3)5-16-11/h5-6,8H,7H2,1-4H3,(H,17,19)
• InChIKey: PKVCAEMXBFAKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.682944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8386493
• LogD (pH = 7.4): 0.8387206
• Log P: 0.83872175
• 摩尔折射率: 77.6273 cm^3
• 极化性: 29.597406 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.28
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4