6-tert-butyl-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 769096
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c12sc(cc1ncn(c2=O)CCCN1C(CO)CCCC1)C(C)(C)C
• Canonical SMILES: OCC1CCCCN1CCCn1cnc2c(c1=O)sc(c2)C(C)(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-19(2,3)16-11-15-17(25-16)18(24)22(13-20-15)10-6-9-21-8-5-4-7-14(21)12-23/h11,13-14,23H,4-10,12H2,1-3H3
• InChIKey: RQRVUBFLBRKSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 6-tert-butyl-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.112715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24561198
• LogD (pH = 7.4): 1.4324507
• Log P: 2.8374305
• 摩尔折射率: 104.125 cm^3
• 极化性: 38.941963 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6