5,7-dimethyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 616028
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12c(nnc1C(=O)NCC1CN(c3ncccn3)CCC1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H22N8O/c1-12-9-13(2)26-15(23-24-18(26)22-12)16(27)21-10-14-5-3-8-25(11-14)17-19-6-4-7-20-17/h4,6-7,9,14H,3,5,8,10-11H2,1-2H3,(H,21,27)
• InChIKey: ARWFCJINGBNZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.277059
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19724119
• LogD (pH = 7.4): -0.1950333
• Log P: -0.19500455
• 摩尔折射率: 105.4784 cm^3
• 极化性: 37.2214 Å^3
• 极化表面积: 101.2 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: 1
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 4