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

• ChemBase编号: 790885
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H17N5OS2/c1-9(2)15-20-10(3)13(24-15)14(22)19-6-11-8-23-16(21-11)12-7-17-4-5-18-12/h4-5,7-9H,6H2,1-3H3,(H,19,22)
• InChIKey: GVFQCGFPPYBIJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7767068
• LogD (pH = 7.4): 1.7767639
• Log P: 1.7767649
• 摩尔折射率: 102.9738 cm^3
• 极化性: 35.92253 Å^3
• 极化表面积: 80.66 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: 2.52
• LOG S: -3.97
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5