2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 553976
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1[nH]c2c(c1CNc1nc(c3cc(C(=O)O)ccn3)ccn1)CCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H16N6O2/c24-16(25)10-4-6-18-14(8-10)13-5-7-19-17(21-13)20-9-15-11-2-1-3-12(11)22-23-15/h4-8H,1-3,9H2,(H,22,23)(H,24,25)(H,19,20,21)
• InChIKey: GGZNPHBRYXMUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-{2-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6737728
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.03439677
• LogD (pH = 7.4): -1.4050158
• Log P: 1.5741627
• 摩尔折射率: 93.0441 cm^3
• 极化性: 34.957012 Å^3
• 极化表面积: 116.68 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: 3
• Log P: 1.62
• LOG S: -3.04
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5