methyl (2R)-2-(4-hydroxyphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetate

• ChemBase编号: 356738
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc(N[C@@H](C(=O)OC)c2ccc(cc2)O)cc(n1)C)c1cnccc1
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-12-10-16(23-18(21-12)14-4-3-9-20-11-14)22-17(19(25)26-2)13-5-7-15(24)8-6-13/h3-11,17,24H,1-2H3,(H,21,22,23)/t17-/m1/s1
• InChIKey: PIFZCCBWJOGNSC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(4-hydroxyphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetate
• IUPAC传统名: methyl (2R)-2-(4-hydroxyphenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}acetate
• 别名: methyl (2R)-(4-hydroxyphenyl)[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]acetate

理论计算性质

JChem

• Acid pKa: 9.476121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7696288
• LogD (pH = 7.4): 2.7754405
• Log P: 2.7791762
• 摩尔折射率: 108.2678 cm^3
• 极化性: 37.297787 Å^3
• 极化表面积: 97.23 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: 2
• Log P: 2.13
• LOG S: -3.0
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6