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

• ChemBase编号: 688425
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c12c(ncn(c1=O)CCC1N(C3CCCC3)CCCC1)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C20H29N3OS/c1-2-17-13-18-19(25-17)21-14-22(20(18)24)12-10-16-9-5-6-11-23(16)15-7-3-4-8-15/h13-16H,2-12H2,1H3
• InChIKey: ASKOIJSWVDMLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-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): 0.8720955
• LogD (pH = 7.4): 1.8196259
• Log P: 4.3287244
• 摩尔折射率: 104.752 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: 4.23
• LOG S: -5.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5