N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 469389
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c26-19(18-15-25-12-5-9-22-20(25)23-18)21-10-13-24-11-4-8-17(14-24)16-6-2-1-3-7-16/h1-3,5-7,9,12,15,17H,4,8,10-11,13-14H2,(H,21,26)
• InChIKey: SIPWVRIDEQYXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.994343
• LogD (pH = 7.4): 0.7797762
• Log P: 1.635249
• 摩尔折射率: 103.1204 cm^3
• 极化性: 38.452946 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5