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

• ChemBase编号: 417590
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c12c(ncn(c1=O)Cc1nc3c([nH]1)cc(c(c3)C)C)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H18N4OS/c1-4-12-7-13-17(24-12)19-9-22(18(13)23)8-16-20-14-5-10(2)11(3)6-15(14)21-16/h5-7,9H,4,8H2,1-3H3,(H,20,21)
• InChIKey: BVGCAYKYTPCESM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.938548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0882978
• LogD (pH = 7.4): 4.025083
• Log P: 4.096026
• 摩尔折射率: 96.5746 cm^3
• 极化性: 36.532917 Å^3
• 极化表面积: 61.35 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: 3.48
• LOG S: -4.64
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3