2-{[(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 330220
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C17H18N6O2/c24-16(15-20-17-19-8-3-9-23(17)21-15)22-10-5-14(6-11-22)25-12-13-4-1-2-7-18-13/h1-4,7-9,14H,5-6,10-12H2
• InChIKey: DRUXKTHTZIEZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8944927
• LogD (pH = 7.4): 0.9025755
• Log P: 0.9026796
• 摩尔折射率: 102.5466 cm^3
• 极化性: 34.1174 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -1.23
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4