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

• ChemBase编号: 568807
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c12c(ncn(c1=O)CC1CN(CCc3ccccc3)CCC1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c1-16-14-26-20-19(16)22-15-24(21(20)25)13-18-8-5-10-23(12-18)11-9-17-6-3-2-4-7-17/h2-4,6-7,14-15,18H,5,8-13H2,1H3
• InChIKey: YNHVTVGIMNWMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-{[1-(2-phenylethyl)piperidin-3-yl]methyl}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): 0.6780612
• LogD (pH = 7.4): 2.2336102
• Log P: 3.9168186
• 摩尔折射率: 109.2651 cm^3
• 极化性: 40.454273 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5