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

• ChemBase编号: 744527
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ncccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1ccccn1
• InChI: InChI=1S/C17H15N5O2/c23-16(24)12-4-8-19-15(11-12)14-6-10-21-17(22-14)20-9-5-13-3-1-2-7-18-13/h1-4,6-8,10-11H,5,9H2,(H,23,24)(H,20,21,22)
• InChIKey: XNBTVCRATGWKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6696107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.096220896
• LogD (pH = 7.4): -1.2963829
• Log P: 0.2954383
• 摩尔折射率: 88.9865 cm^3
• 极化性: 34.36609 Å^3
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.38
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6