2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}acetic acid

• ChemBase编号: 499124
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(C(NC(=O)c2c(nc(nc2)N(C)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C15H20N6O3/c1-7-10(6-16-15(17-7)21(4)5)13(22)18-12(14(23)24)11-8(2)19-20-9(11)3/h6,12H,1-5H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: SMFNWKSXGHQCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido})acetic acid
• 别名: ({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0080893
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4665759
• LogD (pH = 7.4): -3.3937676
• Log P: -0.9784748
• 摩尔折射率: 89.5346 cm^3
• 极化性: 32.201668 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.89
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5