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

• ChemBase编号: 317734
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1c(C)nc2n1cccn2)CC(C)C
• InChI: InChI=1S/C26H35N5O2/c1-19(2)16-30(25(32)24-20(3)28-26-27-12-7-13-31(24)26)17-21-10-14-29(15-11-21)18-22-8-5-6-9-23(22)33-4/h5-9,12-13,19,21H,10-11,14-18H2,1-4H3
• InChIKey: MWJITVGQSVZZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methylimidazo[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): -0.3386095
• LogD (pH = 7.4): 1.4262164
• Log P: 2.4551706
• 摩尔折射率: 133.2195 cm^3
• 极化性: 50.17686 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6