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

• ChemBase编号: 633113
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc(nc(c1)C(C)C)C)N[C@@H](C(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C17H21N3O3/c1-10(2)14-9-15(19-11(3)18-14)20-16(17(22)23-4)12-5-7-13(21)8-6-12/h5-10,16,21H,1-4H3,(H,18,19,20)/t16-/m1/s1
• InChIKey: AZPSKKMFCCDLRL-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3465376
• LogD (pH = 7.4): 3.3515105
• Log P: 3.3552353
• 摩尔折射率: 88.8394 cm^3
• 极化性: 33.37277 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.33
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6