1-cyclopentyl-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 752058
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(cc(n1)CCNC(=O)C1CN(C(=O)CC1)C1CCCC1)cccn2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H25N5O2/c25-17-7-6-14(12-24(17)16-4-1-2-5-16)18(26)20-10-8-15-13-23-11-3-9-21-19(23)22-15/h3,9,11,13-14,16H,1-2,4-8,10,12H2,(H,20,26)
• InChIKey: LCOSAIDJJNIAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.478119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11348702
• LogD (pH = 7.4): 0.11570124
• Log P: 0.115729555
• 摩尔折射率: 98.495 cm^3
• 极化性: 37.328674 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.79
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5