N-[cyclopropyl(4-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 834126
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H16N4OS/c1-10-4-5-17-12(8-10)14(11-2-3-11)19-15(21)13-9-20-6-7-22-16(20)18-13/h4-9,11,14H,2-3H2,1H3,(H,19,21)
• InChIKey: YQFMIENHFONJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.198388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.271754
• LogD (pH = 7.4): 2.346595
• Log P: 2.347645
• 摩尔折射率: 95.7775 cm^3
• 极化性: 31.932024 Å^3
• 极化表面积: 59.29 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: 3.1
• LOG S: -2.83
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4