1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 514003
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12n(ncc1CN1CCN(c3cc(ncc3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H26N6/c1-15-12-19(5-6-21-15)25-8-4-7-24(9-10-25)14-18-13-22-26-17(3)11-16(2)23-20(18)26/h5-6,11-13H,4,7-10,14H2,1-3H3
• InChIKey: AASODSISWQXHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 5,7-dimethyl-3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2440841
• LogD (pH = 7.4): -0.2896941
• Log P: 1.6371981
• 摩尔折射率: 115.9061 cm^3
• 极化性: 39.353947 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.52
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3