[(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 769301
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C18H30N6O/c1-18(2,3)17-20-15-14(9-19-23(15)6)16(21-17)24-7-8-25-12-13(11-24)10-22(4)5/h9,13H,7-8,10-12H2,1-6H3
• InChIKey: UJKSCXPOBUJKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: 1-[4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7430924
• LogD (pH = 7.4): 0.76072925
• Log P: 2.6775486
• 摩尔折射率: 112.6259 cm^3
• 极化性: 38.59915 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4