4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 697376
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OC(=O)c1cncnc1N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H19N5O2/c1-12-3-2-4-18-14(12)10-20-5-7-21(8-6-20)15-13(16(22)23)9-17-11-19-15/h2-4,9,11H,5-8,10H2,1H3,(H,22,23)
• InChIKey: UPVKALMLJBAYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0726767
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8322922
• LogD (pH = 7.4): -1.537328
• Log P: -0.8259611
• 摩尔折射率: 87.7454 cm^3
• 极化性: 32.49117 Å^3
• 极化表面积: 82.45 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: 1
• Log P: 0.55
• LOG S: -1.3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4