N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 666705
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: Cc1nn2c(n1)[nH]cc(c2=O)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H30N6O2/c1-15-22-19-21-13-16(18(28)26(19)23-15)17(27)24(2)14-20(9-5-3-6-10-20)25-11-7-4-8-12-25/h13H,3-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: QJWVUAJTGKILDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,2-dimethyl-7-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.195454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0563872
• LogD (pH = 7.4): 0.12329246
• Log P: 1.989165
• 摩尔折射率: 109.6002 cm^3
• 极化性: 40.848732 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.41
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4