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

• ChemBase编号: 846186
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(cc(c2cc(c3n[nH]cc3)ccc2)ncn1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C15H15N5/c1-20(2)15-9-14(16-10-17-15)12-5-3-4-11(8-12)13-6-7-18-19-13/h3-10H,1-2H3,(H,18,19)
• InChIKey: REIYMBHTNHVZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0495822
• LogD (pH = 7.4): 3.121571
• Log P: 3.1225722
• 摩尔折射率: 80.6802 cm^3
• 极化性: 32.140953 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3