3-[2-(4-ethylpiperidin-1-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 549168
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c12c(ncn(c1=O)CCN1CCC(CC1)CC)c(cs2)C
• Canonical SMILES: CCC1CCN(CC1)CCn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C16H23N3OS/c1-3-13-4-6-18(7-5-13)8-9-19-11-17-14-12(2)10-21-15(14)16(19)20/h10-11,13H,3-9H2,1-2H3
• InChIKey: NKGFOOQIGRTNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperidin-1-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-ethylpiperidin-1-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(4-ethylpiperidin-1-yl)ethyl]-7-methylthieno[3,2-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): 0.6313748
• LogD (pH = 7.4): 2.3767152
• Log P: 2.9753191
• 摩尔折射率: 89.0379 cm^3
• 极化性: 32.786865 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: 3.09
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4