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

• ChemBase编号: 476927
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C16H18N6O2/c1-11-8-20-22(9-11)16(15(23)24)3-6-21(7-4-16)14-12-2-5-17-13(12)18-10-19-14/h2,5,8-10H,3-4,6-7H2,1H3,(H,23,24)(H,17,18,19)
• InChIKey: BJOAXZLJJATXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-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: 3.7185943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.51723063
• LogD (pH = 7.4): -0.9161778
• Log P: -0.5030421
• 摩尔折射率: 100.0935 cm^3
• 极化性: 33.253315 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.01
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3