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

• ChemBase编号: 652343
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c12c(ncn(c1=O)CCC1N(C3CCCC3)CCCC1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C19H27N3OS/c1-14-12-24-18-17(14)20-13-21(19(18)23)11-9-16-8-4-5-10-22(16)15-6-2-3-7-15/h12-13,15-16H,2-11H2,1H3
• InChIKey: BEVTTYDCKZYULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-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): 0.26568446
• LogD (pH = 7.4): 1.2394135
• Log P: 3.71816
• 摩尔折射率: 100.8371 cm^3
• 极化性: 37.57896 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: 3.7
• LOG S: -4.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4