methyl 2-(3-methylphenyl)-2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}acetate

• ChemBase编号: 585954
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: N(C(=O)c1cnc(nc1)c1cnccc1)C(C(=O)OC)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H18N4O3/c1-13-5-3-6-14(9-13)17(20(26)27-2)24-19(25)16-11-22-18(23-12-16)15-7-4-8-21-10-15/h3-12,17H,1-2H3,(H,24,25)
• InChIKey: SPBXAQFRPOZCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1796594
• LogD (pH = 7.4): 2.187871
• Log P: 2.1879776
• 摩尔折射率: 110.2044 cm^3
• 极化性: 38.405262 Å^3
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.72
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6