N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 853423
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: n1c(c(C(=O)NCCSC2CCCCC2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCSC1CCCCC1
• InChI: InChI=1S/C17H21N3O2S2/c21-16(18-8-10-23-12-5-2-1-3-6-12)13-11-19-15(20-17(13)22)14-7-4-9-24-14/h4,7,9,11-12H,1-3,5-6,8,10H2,(H,18,21)(H,19,20,22)
• InChIKey: RHMKDAAFAINIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-4-hydroxy-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.676201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.260665
• LogD (pH = 7.4): 4.2604446
• Log P: 4.260668
• 摩尔折射率: 109.5313 cm^3
• 极化性: 38.01614 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.11
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6