N,N,5-trimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine

• ChemBase编号: 709591
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(c(cnc1c1cc(c2n[nH]cc2)ccc1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H17N5/c1-11-10-17-15(19-16(11)21(2)3)13-6-4-5-12(9-13)14-7-8-18-20-14/h4-10H,1-3H3,(H,18,20)
• InChIKey: PXZFCBLJWOGRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-[3-(1H-pyrazol-3-yl)phenyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.796949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8833575
• LogD (pH = 7.4): 4.0747585
• Log P: 4.077856
• 摩尔折射率: 96.3683 cm^3
• 极化性: 33.201603 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: 3.39
• LOG S: -4.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3