3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 531353
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c12c(ncn(c1=O)CCC1CCN(CC1)C1CCCC1)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29N3OS/c1-2-17-13-18-19(25-17)21-14-23(20(18)24)12-9-15-7-10-22(11-8-15)16-5-3-4-6-16/h13-16H,2-12H2,1H3
• InChIKey: DJBOSZIJIQZDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6-ethylthieno[2,3-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): 0.71087575
• LogD (pH = 7.4): 1.3524886
• Log P: 4.194009
• 摩尔折射率: 105.0024 cm^3
• 极化性: 39.430138 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: 3.76
• LOG S: -5.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5