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

• ChemBase编号: 680148
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(N[C@@H](C(=O)OC)c2ccc(cc2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: COC(=O)[C@@H](c1ccc(cc1)O)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-25-14(24)13(10-2-4-12(23)5-3-10)22-15-20-9-7-11(21-15)6-8-16(17,18)19/h2-5,7,9,13,23H,6,8H2,1H3,(H,20,21,22)/t13-/m1/s1
• InChIKey: IMRZOMWBHAKAOP-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.476083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.92462
• LogD (pH = 7.4): 2.9210684
• Log P: 2.9246774
• 摩尔折射率: 84.6573 cm^3
• 极化性: 31.012741 Å^3
• 极化表面积: 84.34 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: 2.6
• LOG S: -3.43
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7