6-methyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 604778
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c12c(ncn(c1=O)CCC1N(C(C)C)CCCC1)sc(c2)C
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)cc(s2)C)C
• InChI: InChI=1S/C17H25N3OS/c1-12(2)20-8-5-4-6-14(20)7-9-19-11-18-16-15(17(19)21)10-13(3)22-16/h10-12,14H,4-9H2,1-3H3
• InChIKey: WUMXYEQLDMHBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.078404464
• LogD (pH = 7.4): 1.2234125
• Log P: 3.3028371
• 摩尔折射率: 92.9822 cm^3
• 极化性: 34.636963 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4