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

• ChemBase编号: 583953
• 分子式: C12H16N6O3
• 平均质量: 292.29384
• 单一同位素质量: 292.1283884
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C12H16N6O3/c1-7-14-8(2)18(17-7)5-3-4-13-11(20)9-6-10(19)16-12(21)15-9/h6H,3-5H2,1-2H3,(H,13,20)(H2,15,16,19,21)
• InChIKey: UHPOKPOVVCCIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818862
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3079969
• LogD (pH = 7.4): -1.3229514
• Log P: -1.3068346
• 摩尔折射率: 86.0905 cm^3
• 极化性: 27.335392 Å^3
• 极化表面积: 118.01 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: 3
• Log P: -1.94
• LOG S: -0.98
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 5