N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 494552
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1c(n(nc1C)C(C)C)C)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)22-14(5)15(13(4)20-22)10-21(6)17-9-12(3)19-16-7-8-18-23(16)17/h7-9,11H,10H2,1-6H3
• InChIKey: PCTFAJHHBXIJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2364612
• LogD (pH = 7.4): 2.2383018
• Log P: 2.2383254
• 摩尔折射率: 114.4716 cm^3
• 极化性: 34.334057 Å^3
• 极化表面积: 51.25 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.07
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4