N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 459327
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(n(nc1)C)C)CN(c1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1cnn(c1C)C)C)C
• InChI: InChI=1S/C14H21N5/c1-6-12-7-15-11(3)17-14(12)18(4)9-13-8-16-19(5)10(13)2/h7-8H,6,9H2,1-5H3
• InChIKey: VXMFAKZVBMSCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-ethyl-N,2-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.881113
• LogD (pH = 7.4): 2.5092442
• Log P: 2.5286407
• 摩尔折射率: 90.3967 cm^3
• 极化性: 28.649166 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: 2.22
• LOG S: -2.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4