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

• ChemBase编号: 556631
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(nc(cc(n1)C)NC)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: CNc1cc(C)nc(n1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C15H15N5/c1-10-8-14(16-2)19-15(18-10)12-5-3-4-11(9-12)13-6-7-17-20-13/h3-9H,1-2H3,(H,17,20)(H,16,18,19)
• InChIKey: XYDQYIBSUZXSCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2919447
• LogD (pH = 7.4): 3.1010845
• Log P: 3.1329854
• 摩尔折射率: 91.6838 cm^3
• 极化性: 31.354683 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.29
• LOG S: -3.95
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3