3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 771983
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)ccc(c3)OC)sc(c2)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C16H14N4O2S/c1-9-5-11-15(23-9)17-8-20(16(11)21)7-14-18-12-4-3-10(22-2)6-13(12)19-14/h3-6,8H,7H2,1-2H3,(H,18,19)
• InChIKey: JTAREHVXZKMDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.791648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5690933
• LogD (pH = 7.4): 2.4185648
• Log P: 2.466943
• 摩尔折射率: 88.4314 cm^3
• 极化性: 33.6967 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.55
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3