3-(4-hydroxybutyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 442724
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c12c(ncn(c1=O)CCCCO)sc(c2c1ccccc1)C
• Canonical SMILES: OCCCCn1cnc2c(c1=O)c(c1ccccc1)c(s2)C
• InChI: InChI=1S/C17H18N2O2S/c1-12-14(13-7-3-2-4-8-13)15-16(22-12)18-11-19(17(15)21)9-5-6-10-20/h2-4,7-8,11,20H,5-6,9-10H2,1H3
• InChIKey: SISDYCRJKBXKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxybutyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(4-hydroxybutyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(4-hydroxybutyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.972524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0749555
• LogD (pH = 7.4): 3.0751598
• Log P: 3.0751624
• 摩尔折射率: 90.0566 cm^3
• 极化性: 34.34927 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.2
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5