2-{1-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 538358
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1cnc(nc1C)N(C)C)C)c1cccnc1
• InChI: InChI=1S/C16H19N5O3/c1-10-12(9-18-16(19-10)20(2)3)14(22)21(4)13(15(23)24)11-6-5-7-17-8-11/h5-9,13H,1-4H3,(H,23,24)
• InChIKey: IFOSBEZCLTWZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: {1-[2-(dimethylamino)-4-methylpyrimidin-5-yl]-N-methylformamido}(pyridin-3-yl)acetic acid
• 别名: [{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1616323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.449222
• LogD (pH = 7.4): -2.859595
• Log P: -0.77053815
• 摩尔折射率: 88.8458 cm^3
• 极化性: 32.75943 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 0.42
• LOG S: -0.66
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5