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

• ChemBase编号: 784909
• 分子式: C19H17F2N3OS
• 平均质量: 373.4195864
• 单一同位素质量: 373.10603962
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN2Cc3c(scc3)CC2)ccc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCc2c(C1)ccs2)F
• InChI: InChI=1S/C19H17F2N3OS/c20-18(21)15-9-17(25)23-19(22-15)13-3-1-2-12(8-13)10-24-6-4-16-14(11-24)5-7-26-16/h1-3,5,7-9,18H,4,6,10-11H2,(H,22,23,25)
• InChIKey: HZDHYBBCSRYJKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.611499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96043444
• LogD (pH = 7.4): 2.6735234
• Log P: 2.9505064
• 摩尔折射率: 99.1163 cm^3
• 极化性: 36.26693 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3