N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 546760
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(nc(cc1C)C)CC(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C13H19N5O/c1-9-5-11(3)18(17-9)7-10(2)16-12-6-13(19-4)15-8-14-12/h5-6,8,10H,7H2,1-4H3,(H,14,15,16)
• InChIKey: GVFQZNIRKNDRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-methoxypyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.018478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4409516
• LogD (pH = 7.4): 1.5295947
• Log P: 1.5308448
• 摩尔折射率: 87.1587 cm^3
• 极化性: 27.579464 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.23
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5