2,6-dioxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 749055
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O3/c1-2-3-17-7-8(6-14-17)5-13-11(19)9-4-10(18)16-12(20)15-9/h4,6-7H,2-3,5H2,1H3,(H,13,19)(H2,15,16,18,20)
• InChIKey: SUOFGWOAHBHHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-[(1-propylpyrazol-4-yl)methyl]-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818174
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7795491
• LogD (pH = 7.4): -0.7953519
• Log P: -0.77926755
• 摩尔折射率: 82.7821 cm^3
• 极化性: 26.405529 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.92
• LOG S: -1.75
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5