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

• ChemBase编号: 669501
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCC1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)CNC(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H18N6O2/c1-12-7-8-23-16(21-22-18(23)20-12)17(26)19-10-13-9-15(25)24(11-13)14-5-3-2-4-6-14/h2-8,13H,9-11H2,1H3,(H,19,26)
• InChIKey: PHYGADXBMGQGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7794726
• LogD (pH = 7.4): -0.77947265
• Log P: -0.7794721
• 摩尔折射率: 98.022 cm^3
• 极化性: 35.45422 Å^3
• 极化表面积: 92.49 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: 0.66
• LOG S: -2.32
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4