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

• ChemBase编号: 853005
• 分子式: C20H19N3OS2
• 平均质量: 381.51436
• 单一同位素质量: 381.09695424
• SMILES: c1([nH]c(=O)c2c(n1)CSC2)c1c(CN2Cc3c(scc3)CC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CSC2)c1ccccc1CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H19N3OS2/c24-20-16-11-25-12-17(16)21-19(22-20)15-4-2-1-3-13(15)9-23-7-5-18-14(10-23)6-8-26-18/h1-4,6,8H,5,7,9-12H2,(H,21,22,24)
• InChIKey: DWCXGDWUYUIALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.025964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61658984
• LogD (pH = 7.4): 2.375552
• Log P: 2.820278
• 摩尔折射率: 109.6015 cm^3
• 极化性: 40.985184 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3