6-propyl-2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 768908
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2Cc3c(scc3)CC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H23N3OS/c1-2-3-18-12-20(25)23-21(22-18)16-6-4-15(5-7-16)13-24-10-8-19-17(14-24)9-11-26-19/h4-7,9,11-12H,2-3,8,10,13-14H2,1H3,(H,22,23,25)
• InChIKey: WMFCNEYOOYSWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-propyl-2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-propyl-2-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.108521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6595454
• LogD (pH = 7.4): 3.4167314
• Log P: 3.8650758
• 摩尔折射率: 108.4295 cm^3
• 极化性: 40.490093 Å^3
• 极化表面积: 44.7 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: 3.9
• LOG S: -5.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5