4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-amine

• ChemBase编号: 714734
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(nc(cc(n1)CC)c1cc(c2n[nH]cc2)ccc1)N(C)C
• Canonical SMILES: CCc1nc(nc(c1)c1cccc(c1)c1n[nH]cc1)N(C)C
• InChI: InChI=1S/C17H19N5/c1-4-14-11-16(20-17(19-14)22(2)3)13-7-5-6-12(10-13)15-8-9-18-21-15/h5-11H,4H2,1-3H3,(H,18,21)
• InChIKey: HMOAFXKGOKZVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.804272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.009399
• LogD (pH = 7.4): 4.0384235
• Log P: 4.038807
• 摩尔折射率: 89.5311 cm^3
• 极化性: 35.756042 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 3.92
• LOG S: -4.68
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4