N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 851825
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: C(=O)(N(C(c1ccc(cc1)F)C)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N(C(c1ccc(cc1)F)C)C
• InChI: InChI=1S/C15H16FN3O2/c1-10(11-4-6-13(16)7-5-11)19(2)14(20)12-8-17-15(21-3)18-9-12/h4-10H,1-3H3
• InChIKey: BFKZOXGJJWZGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• 别名: N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1525924
• LogD (pH = 7.4): 2.1525927
• Log P: 2.1525927
• 摩尔折射率: 77.2511 cm^3
• 极化性: 28.72448 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.29
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4