1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase编号: 678447
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c12c(n(nc1C)C)ncnc2N1CCN(CCCN2CCCC2)CCC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCCN(CC1)CCCN1CCCC1)C
• InChI: InChI=1S/C19H31N7/c1-16-17-18(23(2)22-16)20-15-21-19(17)26-12-6-11-25(13-14-26)10-5-9-24-7-3-4-8-24/h15H,3-14H2,1-2H3
• InChIKey: DMNGXXMGUUIHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• 别名: 1,3-dimethyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.4341884
• LogD (pH = 7.4): -1.7019691
• Log P: 1.089288
• 摩尔折射率: 118.5806 cm^3
• 极化性: 40.54735 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5