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

• ChemBase编号: 329561
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12n(ncc1CN1CCN(c3ncccc3C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H24N6/c1-14-5-4-6-20-18(14)24-9-7-23(8-10-24)13-17-12-21-25-16(3)11-15(2)22-19(17)25/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: PDESWMAFJQSSSP-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-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 5,7-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78303784
• LogD (pH = 7.4): 2.4260812
• Log P: 2.5537472
• 摩尔折射率: 111.8039 cm^3
• 极化性: 37.51555 Å^3

Provided by Chembridge

• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.23