2-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 471565
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H17N5O2/c1-10-9-20(7-6-16-10)15-18-5-3-12(19-15)13-8-11(14(21)22)2-4-17-13/h2-5,8,10,16H,6-7,9H2,1H3,(H,21,22)
• InChIKey: APFOCBZUCOQDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5886605
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.89921004
• LogD (pH = 7.4): -0.91113013
• Log P: -0.89666843
• 摩尔折射率: 81.7626 cm^3
• 极化性: 32.07114 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.7
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3