N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 529377
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cc(OC)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cncnc1C)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-16-21(13-24-15-25-16)22(27)26(11-10-17-6-8-19(23)9-7-17)14-18-4-3-5-20(12-18)28-2/h3-9,12-13,15H,10-11,14H2,1-2H3
• InChIKey: CLZKFUBAXFJJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-(3-methoxybenzyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.201714
• LogD (pH = 7.4): 3.201736
• Log P: 3.2017362
• 摩尔折射率: 106.8454 cm^3
• 极化性: 40.02465 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.85
• LOG S: -4.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7