3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide

• ChemBase编号: 745516
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C14H17N5O3S/c1-9-7-10(2)19(14(22)17-9)5-3-11(20)16-8-12(21)18-13-15-4-6-23-13/h4,6-7H,3,5,8H2,1-2H3,(H,16,20)(H,15,18,21)
• InChIKey: WCCKTFUUPHLCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.604517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57752955
• LogD (pH = 7.4): -0.57778233
• Log P: -0.5775251
• 摩尔折射率: 86.8176 cm^3
• 极化性: 31.887451 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.89
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6