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

• ChemBase编号: 563921
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12c(ncn(c1=O)CCN1CCN(CC1)C(C)C)sc(c2)C
• Canonical SMILES: CC(N1CCN(CC1)CCn1cnc2c(c1=O)cc(s2)C)C
• InChI: InChI=1S/C16H24N4OS/c1-12(2)19-7-4-18(5-8-19)6-9-20-11-17-15-14(16(20)21)10-13(3)22-15/h10-12H,4-9H2,1-3H3
• InChIKey: GOQOAAWPXWFQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(4-isopropylpiperazin-1-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): -0.8741067
• LogD (pH = 7.4): 0.8195586
• Log P: 2.1798637
• 摩尔折射率: 92.3547 cm^3
• 极化性: 34.327126 Å^3
• 极化表面积: 39.15 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: 0.91
• LOG S: -2.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4