N-[2-(2-fluorophenoxy)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 508005
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nc(c(C(=O)NCCOc2c(F)cccc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-14-15(13-22-19(23-14)25-10-8-24(2)9-11-25)18(26)21-7-12-27-17-6-4-3-5-16(17)20/h3-6,13H,7-12H2,1-2H3,(H,21,26)
• InChIKey: PMPYJUXQISPWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0572195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.005150238
• LogD (pH = 7.4): 1.4758544
• Log P: 1.676123
• 摩尔折射率: 102.4822 cm^3
• 极化性: 37.943157 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6