3-(piperidin-4-ylmethyl)-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 444980
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c12c(ncn(c1=O)CC1CCNCC1)sc(c2)CCC
• Canonical SMILES: CCCc1cc2c(s1)ncn(c2=O)CC1CCNCC1
• InChI: InChI=1S/C15H21N3OS/c1-2-3-12-8-13-14(20-12)17-10-18(15(13)19)9-11-4-6-16-7-5-11/h8,10-11,16H,2-7,9H2,1H3
• InChIKey: UWMHDRYIPWOXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-4-ylmethyl)-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(piperidin-4-ylmethyl)-6-propylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(piperidin-4-ylmethyl)-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.698782
• LogD (pH = 7.4): -0.23847207
• Log P: 2.5342128
• 摩尔折射率: 83.2175 cm^3
• 极化性: 30.960562 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 2.1
• LOG S: -3.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4