6-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 526973
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H20N4O2S/c1-13-16(22-8-10-25-18(22)20-13)17(23)21(12-15-6-4-9-24-15)11-14-5-2-3-7-19-14/h2-3,5,7-8,10,15H,4,6,9,11-12H2,1H3
• InChIKey: WBNBIUUHCZGYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1309861
• LogD (pH = 7.4): 1.1492385
• Log P: 1.149476
• 摩尔折射率: 107.0414 cm^3
• 极化性: 36.322624 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.94
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5