N-cyclohexyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}piperidine-1-carboxamide

• ChemBase编号: 425667
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1c(C)nc2n1cccn2)NC1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-17(26-11-5-10-21-19(26)22-14)18(27)23-16-8-12-25(13-9-16)20(28)24-15-6-3-2-4-7-15/h5,10-11,15-16H,2-4,6-9,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XAHFJLNFHZNKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-{2-methylimidazo[1,2-a]pyrimidine-3-amido}piperidine-1-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.910844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12399498
• LogD (pH = 7.4): -0.123916924
• Log P: -0.12391592
• 摩尔折射率: 107.5436 cm^3
• 极化性: 40.03694 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3