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

• ChemBase编号: 354054
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nc2n(c(c1)C(C)C)ncn2)C
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H21N7O2/c1-11(2)15-8-13(23-18-21-10-22-26(15)18)17(27)20-9-12-5-6-14-16(7-12)25(4)19(28)24(14)3/h5-8,10-11H,9H2,1-4H3,(H,20,27)
• InChIKey: QMDYAGPGNYCOHC-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]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.882386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7464106
• LogD (pH = 7.4): 1.7464111
• Log P: 1.7464113
• 摩尔折射率: 116.1345 cm^3
• 极化性: 38.401752 Å^3
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 99.11 Å^2
• 可自由旋转的化学键: 4