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

• ChemBase编号: 569406
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H24N6/c1-2-17-13-19(25-18(22-17)6-8-21-25)24-10-4-9-23(11-12-24)15-16-5-3-7-20-14-16/h3,5-8,13-14H,2,4,9-12,15H2,1H3
• InChIKey: YOEVOVJZNXWULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 5-ethyl-7-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]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): -0.54058874
• LogD (pH = 7.4): 1.2338637
• Log P: 2.0960934
• 摩尔折射率: 110.0451 cm^3
• 极化性: 37.665813 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.78
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4