N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 578095
• 分子式: C19H16ClFN4O
• 平均质量: 370.8079432
• 单一同位素质量: 370.09966705
• SMILES: c1(ncc(C(=O)NCCc2c(Cl)cccc2F)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H16ClFN4O/c20-16-7-4-8-17(21)15(16)9-10-22-18(26)13-11-23-19(24-12-13)25-14-5-2-1-3-6-14/h1-8,11-12H,9-10H2,(H,22,26)(H,23,24,25)
• InChIKey: FORAQJKLLUEKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.756948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0026393
• LogD (pH = 7.4): 4.0026426
• Log P: 4.0026445
• 摩尔折射率: 99.5184 cm^3
• 极化性: 36.947605 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6