4-hydroxy-N-[3-(phenylsulfanyl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 690460
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: n1c(c(C(=O)NCCCSc2ccccc2)cnc1c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCCCSc1ccccc1
• InChI: InChI=1S/C18H17N3O2S2/c22-17(19-9-5-11-24-13-6-2-1-3-7-13)14-12-20-16(21-18(14)23)15-8-4-10-25-15/h1-4,6-8,10,12H,5,9,11H2,(H,19,22)(H,20,21,23)
• InChIKey: QVFACKXUPRFXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(phenylsulfanyl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(phenylsulfanyl)propyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(phenylthio)propyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.677074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4585133
• LogD (pH = 7.4): 4.458294
• Log P: 4.4585166
• 摩尔折射率: 113.0553 cm^3
• 极化性: 39.101288 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.72
• LOG S: -5.08
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7