{[4-cyclopropyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 537602
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncn2)[nH]cc3)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C19H26N8/c1-25(2)11-16-23-24-18(27(16)14-3-4-14)13-6-9-26(10-7-13)19-15-5-8-20-17(15)21-12-22-19/h5,8,12-14H,3-4,6-7,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: CLHAMWLQNOEHCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3571877
• LogD (pH = 7.4): 0.9825854
• Log P: 1.23611
• 摩尔折射率: 107.889 cm^3
• 极化性: 39.91575 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.25
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5