1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 631101
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C16H24N6O/c1-10-8-17-12(23)6-7-22(10)14-11-9-18-21(5)13(11)19-15(20-14)16(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,23)
• InChIKey: PUHAFSCNBRJOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.31297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3465135
• LogD (pH = 7.4): 2.3465743
• Log P: 2.346575
• 摩尔折射率: 100.9276 cm^3
• 极化性: 33.915604 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2