1-methyl-5-[3-methyl-1-(1-propyl-1H-1,3-benzodiazol-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 865373
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(c2nc3c(n2CCC)cccc3)c(c2c(=O)[nH]c(=O)n(c2)C)nc(n1)C
• Canonical SMILES: CCCn1c(nc2c1cccc2)n1nc(nc1c1cn(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H19N7O2/c1-4-9-24-14-8-6-5-7-13(14)20-17(24)25-15(19-11(2)22-25)12-10-23(3)18(27)21-16(12)26/h5-8,10H,4,9H2,1-3H3,(H,21,26,27)
• InChIKey: RWLVACPAAUQZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-methyl-1-(1-propyl-1H-1,3-benzodiazol-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-methyl-5-[5-methyl-2-(1-propyl-1,3-benzodiazol-2-yl)-1,2,4-triazol-3-yl]-3H-pyrimidine-2,4-dione
• 别名: 1-methyl-5-[3-methyl-1-(1-propyl-1H-benzimidazol-2-yl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.527713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7608685
• LogD (pH = 7.4): 2.7835817
• Log P: 2.787119
• 摩尔折射率: 99.5086 cm^3
• 极化性: 38.111877 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 103.39 Å^2
• 可自由旋转的化学键: 4