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

• ChemBase编号: 520974
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)NC(C2CC2)c2nccc(c2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C17H21N3OS/c1-4-13-16(22-11(3)19-13)17(21)20-15(12-5-6-12)14-9-10(2)7-8-18-14/h7-9,12,15H,4-6H2,1-3H3,(H,20,21)
• InChIKey: JMPMRYLOCMQNNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8546295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8120527
• LogD (pH = 7.4): 2.886942
• Log P: 2.8879926
• 摩尔折射率: 87.3467 cm^3
• 极化性: 33.415627 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: 2.5
• LOG S: -2.33
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5