N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 479963
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C(=O)(c1cnc(nc1)NC)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C15H17FN4O2/c1-9(10-4-5-13(22-3)12(16)6-10)20-14(21)11-7-18-15(17-2)19-8-11/h4-9H,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: ZQTHSHVROSVSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.804603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4015987
• LogD (pH = 7.4): 1.4016935
• Log P: 1.4016948
• 摩尔折射率: 82.5482 cm^3
• 极化性: 29.875704 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.45
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5