N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 458679
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc2n(c1)cccn2)CC)C
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N6O3/c1-4-10(11-9-22-7-5-6-17-15(22)19-11)18-14(24)12-8-13(23)21(3)16(25)20(12)2/h5-10H,4H2,1-3H3,(H,18,24)
• InChIKey: VDCBMUANSNDFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.312466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6333066
• LogD (pH = 7.4): -0.63231134
• Log P: -0.6322982
• 摩尔折射率: 91.6268 cm^3
• 极化性: 33.567047 Å^3
• 极化表面积: 99.91 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: 0.24
• LOG S: -3.21
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 4