N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 542304
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C24H31N5O2/c1-18-22(29-13-4-12-25-24(29)26-18)23(30)27(2)17-20-10-15-28(16-11-20)14-9-19-5-7-21(31-3)8-6-19/h4-8,12-13,20H,9-11,14-17H2,1-3H3
• InChIKey: ZXRMGITVXRXXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,2-dimethylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7344371
• LogD (pH = 7.4): -0.17426616
• Log P: 1.4995285
• 摩尔折射率: 124.2303 cm^3
• 极化性: 46.41883 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6