2-[2-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 687327
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCNc1cnccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCNc1cccnc1
• InChI: InChI=1S/C17H16N6O2/c24-16(25)12-3-6-20-15(10-12)14-4-7-21-17(23-14)22-9-8-19-13-2-1-5-18-11-13/h1-7,10-11,19H,8-9H2,(H,24,25)(H,21,22,23)
• InChIKey: BIPPVJAFGYHBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-[(pyridin-3-yl)amino]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(pyridin-3-ylamino)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6700654
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.30222514
• LogD (pH = 7.4): -1.7753547
• Log P: -0.13065219
• 摩尔折射率: 94.4795 cm^3
• 极化性: 35.587418 Å^3
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.04
• LOG S: -3.0
• 极化表面积: 112.92 Å^2
• 可自由旋转的化学键: 7