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

• ChemBase编号: 731641
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1cc[nH]2)n1ccnc1C
• InChI: InChI=1S/C16H18N6O2/c1-11-17-6-9-22(11)16(15(23)24)3-7-21(8-4-16)14-12-2-5-18-13(12)19-10-20-14/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: SVYQAKXDSIFXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6865652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.817132
• LogD (pH = 7.4): -0.8436626
• Log P: -0.8572365
• 摩尔折射率: 88.4411 cm^3
• 极化性: 33.258854 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: 0.21
• LOG S: -2.67
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3