N-ethyl-N-methyl-2-(1H-pyrazol-3-yl)pyrimidin-4-amine

• ChemBase编号: 578100
• 分子式: C10H13N5
• 平均质量: 203.24372
• 单一同位素质量: 203.11709544
• SMILES: n1c(c2n[nH]cc2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)c1n[nH]cc1)C
• InChI: InChI=1S/C10H13N5/c1-3-15(2)9-5-6-11-10(13-9)8-4-7-12-14-8/h4-7H,3H2,1-2H3,(H,12,14)
• InChIKey: FQSINSIAZRVNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-(1H-pyrazol-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-(1H-pyrazol-3-yl)pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-2-(1H-pyrazol-3-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.114679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2706401
• LogD (pH = 7.4): 2.2707927
• Log P: 2.2708788
• 摩尔折射率: 70.9395 cm^3
• 极化性: 22.295494 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: 1.74
• LOG S: -2.17
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3