N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 564203
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n12c(cc(n1)CNc1c3c(ncn1)[nH]cc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C17H23N7/c1-12(2)9-23-5-6-24-14(10-23)7-13(22-24)8-19-17-15-3-4-18-16(15)20-11-21-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H2,18,19,20,21)
• InChIKey: CBPMJGIPAJIQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.588952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.310089
• LogD (pH = 7.4): 0.78507173
• Log P: 1.7511764
• 摩尔折射率: 107.4579 cm^3
• 极化性: 36.065075 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -1.91
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5