3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 789204
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-3-5-12-6-4-8-19(12)14(20)10-18-11-17-13-7-9-22-15(13)16(18)21/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3
• InChIKey: IKOGZSOZTGDVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.123022
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1635494
• LogD (pH = 7.4): 2.1636167
• Log P: 2.1636176
• 摩尔折射率: 88.8806 cm^3
• 极化性: 32.345078 Å^3
• 极化表面积: 52.98 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: 2.36
• LOG S: -3.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5