3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 561518
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c12c(ncn(c1=O)CCN1CC(CC(C1)C)C)c(cs2)C
• Canonical SMILES: CC1CN(CCn2cnc3c(c2=O)scc3C)CC(C1)C
• InChI: InChI=1S/C16H23N3OS/c1-11-6-12(2)8-18(7-11)4-5-19-10-17-14-13(3)9-21-15(14)16(19)20/h9-12H,4-8H2,1-3H3
• InChIKey: MHFBRZAAHKYSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29531714
• LogD (pH = 7.4): 2.0691156
• Log P: 2.973677
• 摩尔折射率: 88.8315 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: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3