3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 421167
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c3c(ncn2)[nH]cc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncnc2c1cc[nH]2)Cn1cncc1
• InChI: InChI=1S/C18H21N9/c1-25-15(10-26-8-6-19-12-26)23-24-17(25)13-3-2-7-27(9-13)18-14-4-5-20-16(14)21-11-22-18/h4-6,8,11-13H,2-3,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: JUBBLFVDESYMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2098122
• LogD (pH = 7.4): 0.56026465
• Log P: 0.81473523
• 摩尔折射率: 104.4452 cm^3
• 极化性: 38.09541 Å^3
• 极化表面积: 93.34 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: 1
• Log P: 0.23
• LOG S: -3.36
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 4