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

• ChemBase编号: 686300
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12n(ncc1CN1CCN(Cc3cnccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H26N6/c1-16-11-17(2)26-20(23-16)19(13-22-26)15-25-8-4-7-24(9-10-25)14-18-5-3-6-21-12-18/h3,5-6,11-13H,4,7-10,14-15H2,1-2H3
• InChIKey: ANOQNQMHDNDIKI-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-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 5,7-dimethyl-3-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -0.02
• 极化表面积: 49.56 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5754308
• LogD (pH = 7.4): 0.20217286
• Log P: 1.339181
• 摩尔折射率: 115.4287 cm^3
• 极化性: 39.82266 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4