1-{2-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 850472
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H19N7O/c1-11(24)22-5-2-6-23-13(9-22)7-12(21-23)8-18-16-14-3-4-17-15(14)19-10-20-16/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,17,18,19,20)
• InChIKey: AKRUEQPGTYYJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-[2-({7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.588552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7598715
• LogD (pH = 7.4): -0.4329089
• Log P: -0.20627275
• 摩尔折射率: 102.8503 cm^3
• 极化性: 34.002426 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.94
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3