N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 706016
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCNc1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCCNc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6/c1-4-15-11-17(24-18(22-15)13(2)14(3)23-24)21-10-6-9-20-16-7-5-8-19-12-16/h5,7-8,11-12,20-21H,4,6,9-10H2,1-3H3
• InChIKey: PZOGNWRQPBKPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: (5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)[3-(3-pyridinylamino)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4990004
• LogD (pH = 7.4): 1.8021326
• Log P: 1.8085257
• 摩尔折射率: 109.0631 cm^3
• 极化性: 36.00842 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.44
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 7