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

• ChemBase编号: 465509
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C21H22N6O2/c1-15-3-2-6-22-19(15)14-26-9-11-27(12-10-26)21-24-8-5-17(25-21)18-13-16(20(28)29)4-7-23-18/h2-8,13H,9-12,14H2,1H3,(H,28,29)
• InChIKey: QHLFRIJRRSVWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.623593
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.11170619
• LogD (pH = 7.4): -0.5393705
• Log P: 0.12488985
• 摩尔折射率: 109.6132 cm^3
• 极化性: 42.527622 Å^3
• 极化表面积: 95.34 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: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.48
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5