N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 649601
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: C(=O)(c1cnc(nc1)NC)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C16H19FN4O/c1-16(2,8-11-4-6-13(17)7-5-11)21-14(22)12-9-19-15(18-3)20-10-12/h4-7,9-10H,8H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: HYFQILPHSVUPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.949069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1285079
• LogD (pH = 7.4): 2.1286025
• Log P: 2.128604
• 摩尔折射率: 85.4782 cm^3
• 极化性: 30.99641 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5