N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 856495
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H30N6O/c1-14-12-15(2)26-18(23-24-20(26)21-14)19(27)22-16-8-7-11-25(13-16)17-9-5-3-4-6-10-17/h12,16-17H,3-11,13H2,1-2H3,(H,22,27)
• InChIKey: RFFHPGFYFFDGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9380304
• LogD (pH = 7.4): -0.45880494
• Log P: 1.3576843
• 摩尔折射率: 109.0448 cm^3
• 极化性: 40.080254 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.63
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3