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

• ChemBase编号: 708299
• 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)NCCCc1n2c(nn1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCc2nnc3n2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N6O3/c1-20-11(10-14(23)21(2)16(20)25)15(24)17-8-5-7-13-19-18-12-6-3-4-9-22(12)13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,24)
• InChIKey: UWAASZJJQSTTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2146342
• LogD (pH = 7.4): -1.2144163
• Log P: -1.2144134
• 摩尔折射率: 93.2755 cm^3
• 极化性: 33.56863 Å^3
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.09
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 5