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

• ChemBase编号: 584285
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(c(cc(n1)C(=O)NCCN1CC(CC1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)19-12-18(25-21-23-14-24-27(19)21)20(28)22-9-11-26-10-8-17(13-26)16-6-4-3-5-7-16/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,22,28)
• InChIKey: OGOCKYLYZDMSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.910319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.046929147
• LogD (pH = 7.4): 1.8210635
• Log P: 2.6829946
• 摩尔折射率: 121.48 cm^3
• 极化性: 41.16912 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6