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

• ChemBase编号: 365701
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1nc(cc(n1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H25N5/c1-10(2)21-14(6)15(13(5)19-21)9-20(7)16-17-11(3)8-12(4)18-16/h8,10H,9H2,1-7H3
• InChIKey: VCVVQGRCMFCAIB-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,4,6-trimethylpyrimidin-2-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.239995
• LogD (pH = 7.4): 2.3542843
• Log P: 2.3559532
• 摩尔折射率: 98.7045 cm^3
• 极化性: 32.253258 Å^3
• 极化表面积: 46.84 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: 2.75
• LOG S: -3.65
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4