2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 854609
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(c3cc(C(=O)O)ccn3)ccn2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N6O2/c1-12-9-13(2)25(23-12)15-5-8-24(11-15)19-21-7-4-16(22-19)17-10-14(18(26)27)3-6-20-17/h3-4,6-7,9-10,15H,5,8,11H2,1-2H3,(H,26,27)
• InChIKey: WXJASMSBKACWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.8087811
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2936586
• LogD (pH = 7.4): -1.1431303
• Log P: 1.5480554
• 摩尔折射率: 111.8886 cm^3
• 极化性: 38.55486 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4