N-benzyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 794755
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-16(19(25)22-14(2)21-13)10-18(24)23(12-17-20-8-9-26-17)11-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,21,22,25)
• InChIKey: ISUHDLDVIVUESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-benzyl-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-benzyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0339063
• LogD (pH = 7.4): 1.0283662
• Log P: 1.0341811
• 摩尔折射率: 101.1685 cm^3
• 极化性: 38.302605 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6