N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 862263
• 分子式: C16H15N5O2S2
• 平均质量: 373.4526
• 单一同位素质量: 373.06671675
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H15N5O2S2/c1-9-12(13(20-15(23)18-9)11-3-2-5-24-11)14(22)17-7-10-8-21-4-6-25-16(21)19-10/h2-6,8,13H,7H2,1H3,(H,17,22)(H2,18,20,23)
• InChIKey: RGCYZQFETQKYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-2-oxo-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.497032
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.44982374
• LogD (pH = 7.4): 0.45970124
• Log P: 0.45983177
• 摩尔折射率: 107.0698 cm^3
• 极化性: 35.80276 Å^3
• 极化表面积: 87.53 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: 3
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 4