dimethyl({4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)amine

• ChemBase编号: 548334
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)11-14-12-26(7-8-27-13-14)19-16-10-21-25(3)18(16)22-17(23-19)15-5-4-6-20-9-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3
• InChIKey: ULIVDNBKHQGTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9171945
• LogD (pH = 7.4): -0.4053474
• Log P: 1.5115755
• 摩尔折射率: 127.5533 cm^3
• 极化性: 40.692818 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.14
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4