2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 606911
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(c(=O)[nH]c(n1)CCNc1nc(ncc1CC)C)c(c(s2)C)C
• Canonical SMILES: CCc1cnc(nc1NCCc1[nH]c(=O)c2c(n1)sc(c2C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-5-12-8-19-11(4)20-15(12)18-7-6-13-21-16(23)14-9(2)10(3)24-17(14)22-13/h8H,5-7H2,1-4H3,(H,18,19,20)(H,21,22,23)
• InChIKey: JBTQZPAINUPQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.526915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3792293
• LogD (pH = 7.4): 3.0664918
• Log P: 3.094408
• 摩尔折射率: 99.3896 cm^3
• 极化性: 35.209366 Å^3
• 极化表面积: 79.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5