N-[(2-ethoxyphenyl)methyl]-2-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 371740
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nc2n1cccn2)Cc1ccccc1OCC
• InChI: InChI=1S/C20H22N4O2/c1-4-12-23(14-16-9-6-7-10-17(16)26-5-2)19(25)18-15(3)22-20-21-11-8-13-24(18)20/h4,6-11,13H,1,5,12,14H2,2-3H3
• InChIKey: KIXPIPPNIILCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-2-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-2-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8114436
• LogD (pH = 7.4): 1.8115174
• Log P: 1.8115182
• 摩尔折射率: 103.1175 cm^3
• 极化性: 38.087463 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7