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

• ChemBase编号: 460999
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1sc(nc1c1ccccc1)C)Cc1cnccn1
• InChI: InChI=1S/C18H18N4OS/c1-12(10-15-11-19-8-9-20-15)21-18(23)17-16(22-13(2)24-17)14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,21,23)
• InChIKey: HJYZIHHAVHDVGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0191042
• LogD (pH = 7.4): 2.0191224
• Log P: 2.0191226
• 摩尔折射率: 93.1253 cm^3
• 极化性: 36.98448 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: 2.05
• LOG S: -3.42
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5