4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(3-fluorophenyl)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 761684
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cc(F)ccc2)C)ncc1
• Canonical SMILES: Fc1cccc(c1)CN(c1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C17H18FN5/c1-12-15(11-23(3)21-12)16-7-8-19-17(20-16)22(2)10-13-5-4-6-14(18)9-13/h4-9,11H,10H2,1-3H3
• InChIKey: QTGRYTUTECLDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(3-fluorophenyl)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(3-fluorophenyl)methyl]-N-methylpyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-fluorobenzyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2943547
• LogD (pH = 7.4): 3.296025
• Log P: 3.2960463
• 摩尔折射率: 100.185 cm^3
• 极化性: 33.88717 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.94
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4