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

• ChemBase编号: 699310
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(=O)c(C(=O)N(CC3(N4CCCCC4)CCCCC3)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23(16(26)15-12-20-18-21-14-22-25(18)17(15)27)13-19(8-4-2-5-9-19)24-10-6-3-7-11-24/h12,14H,2-11,13H2,1H3,(H,20,21,22)
• InChIKey: QLOTWZLSRFDRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-7-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-methyl-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: 10.180078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6026576
• LogD (pH = 7.4): -0.5295141
• Log P: 1.3220547
• 摩尔折射率: 104.9758 cm^3
• 极化性: 39.090664 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: 1.37
• LOG S: -3.09
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4