N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 779802
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(C(=O)NC(Cc2ncccc2C)C)scc1C(C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H21N3OS/c1-10(2)14-9-21-16(19-14)15(20)18-12(4)8-13-11(3)6-5-7-17-13/h5-7,9-10,12H,8H2,1-4H3,(H,18,20)
• InChIKey: KDBCRZOBHRVYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.487367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0847912
• LogD (pH = 7.4): 3.212155
• Log P: 3.214074
• 摩尔折射率: 84.6045 cm^3
• 极化性: 32.387333 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.71
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5