N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 334464
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(sc1C)C)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C16H19N3OS/c1-9-6-7-17-13(8-9)15(12-4-5-12)19-16(20)14-10(2)21-11(3)18-14/h6-8,12,15H,4-5H2,1-3H3,(H,19,20)
• InChIKey: NJDCQWPAFRKKJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8794851
• LogD (pH = 7.4): 2.9543087
• Log P: 2.9553583
• 摩尔折射率: 83.0285 cm^3
• 极化性: 31.577963 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.78
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4