2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]acetic acid

• ChemBase编号: 771856
• 分子式: C14H17N5O5
• 平均质量: 335.31528
• 单一同位素质量: 335.12296867
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H17N5O5/c1-6-10(7(2)17-16-6)11(13(22)23)15-12(21)8-5-9(20)19(4)14(24)18(8)3/h5,11H,1-4H3,(H,15,21)(H,16,17)(H,22,23)
• InChIKey: LCRNBCMPUYWFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]acetic acid
• 别名: {[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.650806
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4116266
• LogD (pH = 7.4): -4.7189097
• Log P: -1.910457
• 摩尔折射率: 83.658 cm^3
• 极化性: 30.639935 Å^3
• 极化表面积: 135.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.13
• 极化表面积: 139.08 Å^2
• 可自由旋转的化学键: 4