2-methyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 737813
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2c(nc(nc2)C)O)CCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H18N6O2/c1-11-18-9-13(16(24)19-11)17(25)22-7-4-5-12(10-22)15-21-20-14-6-2-3-8-23(14)15/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,18,19,24)
• InChIKey: DFIKUNUTIMIXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-methyl-5-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.940145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2589041
• LogD (pH = 7.4): 1.2589667
• Log P: 1.2590908
• 摩尔折射率: 94.6904 cm^3
• 极化性: 33.953983 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.9
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2