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

• ChemBase编号: 567288
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2)C1CCC1
• InChI: InChI=1S/C19H23N7O/c27-19(13-3-1-4-13)25-7-2-8-26-15(11-25)9-14(24-26)10-21-18-16-5-6-20-17(16)22-12-23-18/h5-6,9,12-13H,1-4,7-8,10-11H2,(H2,20,21,22,23)
• InChIKey: MAYVMCBBFNEEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-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): -0.53550684
• LogD (pH = 7.4): 0.791456
• Log P: 1.0180922
• 摩尔折射率: 114.8505 cm^3
• 极化性: 38.792404 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4