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

• ChemBase编号: 608170
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(ncn(c1=O)C(c1n(cnn1)CC)C)sc(c2CC)C
• Canonical SMILES: CCn1cnnc1C(n1cnc2c(c1=O)c(CC)c(s2)C)C
• InChI: InChI=1S/C15H19N5OS/c1-5-11-10(4)22-14-12(11)15(21)20(7-16-14)9(3)13-18-17-8-19(13)6-2/h7-9H,5-6H2,1-4H3
• InChIKey: MTNAQWKVWWQRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3664305
• LogD (pH = 7.4): 2.3666697
• Log P: 2.3666728
• 摩尔折射率: 90.0101 cm^3
• 极化性: 31.888943 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4