N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide

• ChemBase编号: 500067
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(ncc(cn1)CNCCC(=O)Nc1c(OC)cccc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccccc1NC(=O)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-6-5-7-18(12-16)22-24-14-17(15-25-22)13-23-11-10-21(27)26-19-8-3-4-9-20(19)28-2/h3-9,12,14-15,23H,10-11,13H2,1-2H3,(H,26,27)
• InChIKey: VYKFNODWWOGGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide
• IUPAC传统名: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide
• 别名: N-(2-methoxyphenyl)-3-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 12.452879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6752438
• LogD (pH = 7.4): 2.4129214
• Log P: 3.4309266
• 摩尔折射率: 121.9471 cm^3
• 极化性: 42.788643 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8