4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 544771
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-18(2,3)14-5-9-25(23-14)19(17(26)27)6-10-24(11-7-19)16-13-4-8-20-15(13)21-12-22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,26,27)(H,20,21,22)
• InChIKey: XCHRPEXAOBWCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.873404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9097247
• LogD (pH = 7.4): 0.5094135
• Log P: 0.88779974
• 摩尔折射率: 113.3462 cm^3
• 极化性: 38.755775 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.37
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4