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

• ChemBase编号: 646096
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(CCn1ncnc1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NC(c2ccccc2)CCn2ncnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H20N6O3/c1-22-15(10-16(25)23(2)18(22)27)17(26)21-14(13-6-4-3-5-7-13)8-9-24-12-19-11-20-24/h3-7,10-12,14H,8-9H2,1-2H3,(H,21,26)
• InChIKey: DTDTXGHKEMASMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023437241
• LogD (pH = 7.4): 0.023679186
• Log P: 0.023682298
• 摩尔折射率: 111.1016 cm^3
• 极化性: 36.97864 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 6