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

• ChemBase编号: 483498
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n12c(nc(cc1NCc1c([nH]nc1C)C)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2c(C)n[nH]c2C)n2c(n1)ccn2)C
• InChI: InChI=1S/C15H20N6/c1-9(2)13-7-15(21-14(18-13)5-6-17-21)16-8-12-10(3)19-20-11(12)4/h5-7,9,16H,8H2,1-4H3,(H,19,20)
• InChIKey: RDTQYTCKZAELFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9466473
• LogD (pH = 7.4): 1.9494864
• Log P: 1.9495226
• 摩尔折射率: 95.0548 cm^3
• 极化性: 30.733912 Å^3
• 极化表面积: 70.9 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: 2
• Log P: 2.56
• LOG S: -3.46
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4