6-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 501024
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(c(c2c(s1)nc[nH]c2=O)C)C(=O)N1C(CC(=O)N2CC=CC2)COCC1
• Canonical SMILES: O=C(N1CC=CC1)CC1COCCN1C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C18H20N4O4S/c1-11-14-16(24)19-10-20-17(14)27-15(11)18(25)22-6-7-26-9-12(22)8-13(23)21-4-2-3-5-21/h2-3,10,12H,4-9H2,1H3,(H,19,20,24)
• InChIKey: RTYZXGJGCZIQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-{3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl}-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}carbonyl)-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.7890415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16735017
• LogD (pH = 7.4): 0.16583112
• Log P: 0.16739586
• 摩尔折射率: 102.3561 cm^3
• 极化性: 37.046345 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.88
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3