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

• ChemBase编号: 845177
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c12c(ncn(c1=O)CCN1CCC(CC1)c1ccccc1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N3OS/c1-15-13-25-19-18(15)21-14-23(20(19)24)12-11-22-9-7-17(8-10-22)16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3
• InChIKey: POAZTUDZZPBRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]thieno[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): 1.2596191
• LogD (pH = 7.4): 3.0155435
• Log P: 3.6645544
• 摩尔折射率: 104.5319 cm^3
• 极化性: 38.61262 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: 3.59
• LOG S: -4.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4