6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 427871
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H19N5O2S/c1-12-14(22-7-10-25-17(22)20-12)16(23)19-11-13-3-2-4-18-15(13)21-5-8-24-9-6-21/h2-4,7,10H,5-6,8-9,11H2,1H3,(H,19,23)
• InChIKey: VWYWZOYAQYXQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.699787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24327005
• LogD (pH = 7.4): 0.8877464
• Log P: 0.90974003
• 摩尔折射率: 108.2288 cm^3
• 极化性: 35.645992 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.11
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4