4-hydroxy-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide

• ChemBase编号: 325083
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-5-3-6-14(9-12)11-23-8-4-7-18-16(21)15-10-19-13(2)20-17(15)22/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,18,21)(H,19,20,22)
• InChIKey: IXQSNAFHBYHOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-{3-[(3-methylbenzyl)thio]propyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9481535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6405628
• LogD (pH = 7.4): 3.6404488
• Log P: 3.6405683
• 摩尔折射率: 95.1565 cm^3
• 极化性: 35.537533 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: 2.68
• LOG S: -3.91
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7