N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 353252
• 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)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-15-5-2-3-6-17(15)13-24-10-7-16(12-24)11-22-19(26)18-14-25-9-4-8-21-20(25)23-18/h2-6,8-9,14,16H,7,10-13H2,1H3,(H,22,26)
• InChIKey: NGEVCNFPRRGMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7151996
• LogD (pH = 7.4): -0.25075877
• Log P: 1.589751
• 摩尔折射率: 103.6158 cm^3
• 极化性: 38.45116 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: 1.78
• LOG S: -3.27
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5