N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 849739
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn2c(n1)nccc2)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-23(13-15-7-3-2-4-8-15)16-9-5-11-24(14-16)18(26)17-21-19-20-10-6-12-25(19)22-17/h2-4,6-8,10,12,16H,5,9,11,13-14H2,1H3
• InChIKey: VTXYJRULTMXRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5995627
• LogD (pH = 7.4): 1.136922
• Log P: 2.4997578
• 摩尔折射率: 111.9805 cm^3
• 极化性: 37.64762 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 0.92
• LOG S: -2.54
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4