N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 506152
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)20-12(4)13(11(3)18-20)8-19(5)14-7-15(21-6)17-9-16-14/h7,9-10H,8H2,1-6H3
• InChIKey: SFPYTQUEGCLIKQ-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}-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3753746
• LogD (pH = 7.4): 2.4447134
• Log P: 2.4456708
• 摩尔折射率: 96.6657 cm^3
• 极化性: 31.249775 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.7
• LOG S: -3.62
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5