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

• ChemBase编号: 545617
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: c12c(c(nc(n1)C)NCc1nn3c(c1)CN(CC(C)C)CCC3)cnn2C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C19H28N8/c1-13(2)11-26-6-5-7-27-16(12-26)8-15(24-27)9-20-18-17-10-21-25(4)19(17)23-14(3)22-18/h8,10,13H,5-7,9,11-12H2,1-4H3,(H,20,22,23)
• InChIKey: MFTYTCYBCXUPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.646023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4003534
• LogD (pH = 7.4): 0.57335854
• Log P: 1.6883453
• 摩尔折射率: 131.0923 cm^3
• 极化性: 40.541264 Å^3
• 极化表面积: 76.69 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: 1.16
• LOG S: -1.87
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5