N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 372874
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H16N6O2S/c1-11-12(2)27-18-22-9-14(17(26)24(11)18)16(25)21-8-13-4-3-5-20-15(13)23-7-6-19-10-23/h3-7,9-10H,8H2,1-2H3,(H,21,25)
• InChIKey: SEHYRHLCEBMJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.441534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78544426
• LogD (pH = 7.4): 1.2125927
• Log P: 1.2364634
• 摩尔折射率: 114.8709 cm^3
• 极化性: 38.589527 Å^3
• 极化表面积: 92.48 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: -1.0
• LOG S: -2.43
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4