N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 510025
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)c1nn2c(n1)nccc2)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-24-12-8-19(9-13-24,15-6-3-2-4-7-15)14-21-17(26)16-22-18-20-10-5-11-25(18)23-16/h2-7,10-11H,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: PPILTJZTWRGECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.769923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0341963
• LogD (pH = 7.4): 0.66556317
• Log P: 2.155427
• 摩尔折射率: 112.0031 cm^3
• 极化性: 37.648674 Å^3
• 极化表面积: 75.42 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: 1.16
• LOG S: -2.75
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4