N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 635550
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n12c(nnc1C(=O)NCc1cc3n(c(=O)n(c3cc1)C)C)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H19N7O2/c1-10-7-11(2)25-15(21-22-17(25)20-10)16(26)19-9-12-5-6-13-14(8-12)24(4)18(27)23(13)3/h5-8H,9H2,1-4H3,(H,19,26)
• InChIKey: XHUOEPHTOIDDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2359915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3837292
• LogD (pH = 7.4): -0.38372913
• Log P: -0.38372856
• 摩尔折射率: 102.9805 cm^3
• 极化性: 36.512928 Å^3
• 极化表面积: 95.73 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: 0.95
• LOG S: -2.67
• 极化表面积: 99.11 Å^2
• 可自由旋转的化学键: 3