2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 355806
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-13-22-19-21-12-16(18(27)25(19)23-13)17(26)24-11-5-3-7-15(24)9-8-14-6-2-4-10-20-14/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3,(H,21,22,23)
• InChIKey: LOLCLJZKXOWBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.969353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1250196
• LogD (pH = 7.4): 2.1709073
• Log P: 2.1726713
• 摩尔折射率: 101.7354 cm^3
• 极化性: 37.705227 Å^3
• 极化表面积: 93.01 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: 0.73
• LOG S: -1.2
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4