1,3-dimethyl-2,6-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 648345
• 分子式: C14H14N6O3
• 平均质量: 314.29936
• 单一同位素质量: 314.11273834
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c2n(nc1)cccn2)C
• Canonical SMILES: O=c1cc(C(=O)NCc2cnn3c2nccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C14H14N6O3/c1-18-10(6-11(21)19(2)14(18)23)13(22)16-7-9-8-17-20-5-3-4-15-12(9)20/h3-6,8H,7H2,1-2H3,(H,16,22)
• InChIKey: RCDCSZQDPDDYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.386798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9593978
• LogD (pH = 7.4): -0.95937926
• Log P: -0.959379
• 摩尔折射率: 92.1151 cm^3
• 极化性: 29.895298 Å^3
• 极化表面积: 99.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.17
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 3