methyl 3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}propanoate

• ChemBase编号: 398453
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(cnc(n1)NCCC(=O)OC)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CCNc1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-14-3-5-16(6-4-14)19-17(15-7-10-21-11-8-15)13-23-20(24-19)22-12-9-18(25)26-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,22,23,24)
• InChIKey: HFQIRWJZXZMHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}propanoate
• 别名: methyl 3-{[4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-yl]amino}propanoate

理论计算性质

JChem

• Acid pKa: 17.641613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9859304
• LogD (pH = 7.4): 3.0375342
• Log P: 3.0382397
• 摩尔折射率: 101.1999 cm^3
• 极化性: 40.608967 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.43
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7