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

• ChemBase编号: 846158
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nccc1)CC(Nc1ncnc(c1)COC)c1ccccc1
• Canonical SMILES: COCc1ncnc(c1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H19N5O/c1-23-12-15-10-17(19-13-18-15)21-16(11-22-9-5-8-20-22)14-6-3-2-4-7-14/h2-10,13,16H,11-12H2,1H3,(H,18,19,21)
• InChIKey: QRPDMVCIDYZJNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.650578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0740657
• LogD (pH = 7.4): 2.087862
• Log P: 2.0880408
• 摩尔折射率: 101.5497 cm^3
• 极化性: 33.640293 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.27
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7