3-{6-amino-5-cyano-4-[2-(propylamino)pyrimidin-5-yl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 564111
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c1)c1cnc(nc1)NCCC)C#N)N)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C17H16N8O2/c1-2-3-20-17-21-7-9(8-22-17)10-4-12(23-15(19)11(10)6-18)13-5-14(16(26)27)25-24-13/h4-5,7-8H,2-3H2,1H3,(H2,19,23)(H,24,25)(H,26,27)(H,20,21,22)
• InChIKey: QQNAYSZRENYZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-amino-5-cyano-4-[2-(propylamino)pyrimidin-5-yl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-{6-amino-5-cyano-4-[2-(propylamino)pyrimidin-5-yl]pyridin-2-yl}-2H-pyrazole-3-carboxylic acid
• 别名: 3-{6-amino-5-cyano-4-[2-(propylamino)pyrimidin-5-yl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5691602
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.5752583
• LogD (pH = 7.4): -1.9468255
• Log P: 1.0973685
• 摩尔折射率: 101.0628 cm^3
• 极化性: 38.337944 Å^3
• 极化表面积: 166.49 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: 7
• 质子供体: 4
• Log P: 1.6
• LOG S: -3.49
• 极化表面积: 166.49 Å^2
• 可自由旋转的化学键: 6