ethyl 2-[(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 387817
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(cc(nc1C)CCNC(=O)c1c(NCC(=O)OCC)cccc1)O
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-26-17(24)11-20-15-7-5-4-6-14(15)18(25)19-9-8-13-10-16(23)22-12(2)21-13/h4-7,10,20H,3,8-9,11H2,1-2H3,(H,19,25)(H,21,22,23)
• InChIKey: VSVJHZRLQPAXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(2-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl {[2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 11.990857
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1570854
• LogD (pH = 7.4): 2.1570878
• Log P: 2.1570988
• 摩尔折射率: 98.2021 cm^3
• 极化性: 36.344986 Å^3
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 9