2-{[(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 576446
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H22N6O2/c1-13-10-14(2)25-17(22-23-19(25)21-13)18(26)24-9-5-7-16(11-24)27-12-15-6-3-4-8-20-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3
• InChIKey: RUNQXBOXMPDJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 5,7-dimethyl-3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14796636
• LogD (pH = 7.4): -0.13992985
• Log P: -0.13982634
• 摩尔折射率: 103.2842 cm^3
• 极化性: 37.64561 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: 0.33
• LOG S: -2.16
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4