2-[(2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 741597
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1c(NCC(=O)O)cccc1)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H16N4O4/c1-9-6-13(20)19-12(18-9)7-17-15(23)10-4-2-3-5-11(10)16-8-14(21)22/h2-6,16H,7-8H2,1H3,(H,17,23)(H,21,22)(H,18,19,20)
• InChIKey: FVZTZUHLTRGUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7823777
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6772292
• LogD (pH = 7.4): -3.2345023
• Log P: 0.04264139
• 摩尔折射率: 84.9212 cm^3
• 极化性: 30.612852 Å^3
• 极化表面积: 119.89 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: 4
• Log P: -0.39
• LOG S: -2.48
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 6