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

• ChemBase编号: 707566
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1N1CCN(c3c(cncc3)C)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C19H24N6/c1-14-13-20-6-5-17(14)23-7-4-8-24(10-9-23)19-12-15(2)21-18-11-16(3)22-25(18)19/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: YRMWELNHJKSEQV-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-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 2,5-dimethyl-7-[4-(3-methylpyridin-4-yl)-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): 1.2221509
• LogD (pH = 7.4): 1.2827231
• Log P: 2.2069962
• 摩尔折射率: 110.9368 cm^3
• 极化性: 37.120403 Å^3
• 极化表面积: 49.56 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 2