2-(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 734943
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19(28)14-6-8-21-17(10-14)16-7-9-22-20(25-16)23-11-15-12-24-26-18(15)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,24,26)(H,27,28)(H,22,23,25)
• InChIKey: MJCOBCNVLBBDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6763513
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2142428
• LogD (pH = 7.4): -0.22517101
• Log P: 2.7462265
• 摩尔折射率: 105.4178 cm^3
• 极化性: 41.258636 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 6