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

• ChemBase编号: 588669
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1cc2c(nc1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H15N5O2/c26-19(27)15-5-7-21-18(10-15)17-6-8-22-20(25-17)24-12-13-9-14-3-1-2-4-16(14)23-11-13/h1-11H,12H2,(H,26,27)(H,22,24,25)
• InChIKey: LXWHHZACKPXOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5706186
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0576102
• LogD (pH = 7.4): -0.38966954
• Log P: 2.0256958
• 摩尔折射率: 100.8875 cm^3
• 极化性: 40.12581 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5