N-[2-(cyclohexylsulfanyl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 435108
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(ncc(C(=O)NCCSC2CCCCC2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H24N4OS/c24-18(20-11-12-25-17-9-5-2-6-10-17)15-13-21-19(22-14-15)23-16-7-3-1-4-8-16/h1,3-4,7-8,13-14,17H,2,5-6,9-12H2,(H,20,24)(H,21,22,23)
• InChIKey: FHZQJMOTOCRDNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.626842
• LogD (pH = 7.4): 3.6268454
• Log P: 3.6268473
• 摩尔折射率: 103.3681 cm^3
• 极化性: 39.171314 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.77
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7