1-cyclopentyl-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 755743
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H23N5O2/c24-16-7-6-13(11-23(16)15-4-1-2-5-15)17(25)20-10-14-12-22-9-3-8-19-18(22)21-14/h3,8-9,12-13,15H,1-2,4-7,10-11H2,(H,20,25)
• InChIKey: DIPGTHHMNWNNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.122460194
• LogD (pH = 7.4): -0.12129811
• Log P: -0.12128318
• 摩尔折射率: 93.7956 cm^3
• 极化性: 35.491848 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.03
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4