N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 443487
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1NC1CCN(Cc3cnccc3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N6/c1-14-10-19(25-18(21-14)11-15(2)23-25)22-17-5-8-24(9-6-17)13-16-4-3-7-20-12-16/h3-4,7,10-12,17,22H,5-6,8-9,13H2,1-2H3
• InChIKey: LUTQEFCFPXPDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 2,5-dimethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5185392
• LogD (pH = 7.4): 0.25198767
• Log P: 1.0113889
• 摩尔折射率: 110.3105 cm^3
• 极化性: 37.586205 Å^3
• 极化表面积: 58.35 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: 1
• Log P: 1.91
• LOG S: -0.98
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4