2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 860991
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1nc(CCNc2ncnc3c2c(C)c(s3)C)[nH]c(=O)c1
• InChI: InChI=1S/C15H17N5OS/c1-8-6-12(21)20-11(19-8)4-5-16-14-13-9(2)10(3)22-15(13)18-7-17-14/h6-7H,4-5H2,1-3H3,(H,16,17,18)(H,19,20,21)
• InChIKey: QMVNKJZCIYGPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1417816
• LogD (pH = 7.4): 2.145524
• Log P: 2.1510706
• 摩尔折射率: 89.9289 cm^3
• 极化性: 32.585247 Å^3
• 极化表面积: 79.27 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: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4