3-[(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 402058
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H22N6O2/c1-12-8-13(2)26-20(22-12)23-18(24-26)19(28)25-7-6-15(11-25)9-14-4-3-5-16(10-14)17(21)27/h3-5,8,10,15H,6-7,9,11H2,1-2H3,(H2,21,27)
• InChIKey: JMEPJVQOLVDQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-({1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8055509
• LogD (pH = 7.4): 1.8055515
• Log P: 1.8055516
• 摩尔折射率: 117.6658 cm^3
• 极化性: 38.83152 Å^3
• 极化表面积: 106.48 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: 0.65
• LOG S: -2.51
• 极化表面积: 106.48 Å^2
• 可自由旋转的化学键: 4