4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine

• ChemBase编号: 614623
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)13-24-10-5-17(6-11-24)18-7-12-25(14-18)20(27)19-16(3)23-21-22-8-4-9-26(19)21/h4,8-9,15,17-18H,5-7,10-14H2,1-3H3
• InChIKey: BLHDKLWYEMVHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 3-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]carbonyl}-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3188217
• LogD (pH = 7.4): -1.4576358
• Log P: 1.1464236
• 摩尔折射率: 109.5617 cm^3
• 极化性: 41.022114 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.84
• LOG S: -3.91
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3