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

• ChemBase编号: 760107
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1c(n(nc1C)CCC)C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNc1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C18H26N6/c1-7-8-23-15(6)16(14(5)21-23)10-19-17-9-11(2)20-18-12(3)13(4)22-24(17)18/h9,19H,7-8,10H2,1-6H3
• InChIKey: DYYNWGRZYXAHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3515368
• LogD (pH = 7.4): 2.35377
• Log P: 2.3537984
• 摩尔折射率: 119.9747 cm^3
• 极化性: 36.015167 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.59
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5