1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 461137
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n12c(nc(cc1N1CCN(c3c(C)cccc3)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H25N5/c1-15-7-4-5-8-18(15)23-9-6-10-24(12-11-23)20-14-16(2)21-19-13-17(3)22-25(19)20/h4-5,7-8,13-14H,6,9-12H2,1-3H3
• InChIKey: MBRINDNAAXBFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 2,5-dimethyl-7-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3157814
• LogD (pH = 7.4): 3.4231143
• Log P: 3.4246688
• 摩尔折射率: 113.0937 cm^3
• 极化性: 38.028034 Å^3
• 极化表面积: 36.67 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.74
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2