N-cyclopropyl-2-[4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide

• ChemBase编号: 391406
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1C(CC(=O)NC2CC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1cnc2c(c1=O)scc2)NC1CC1
• InChI: InChI=1S/C17H20N4O4S/c22-14(19-11-1-2-11)7-12-9-25-5-4-21(12)15(23)8-20-10-18-13-3-6-26-16(13)17(20)24/h3,6,10-12H,1-2,4-5,7-9H2,(H,19,22)
• InChIKey: DEBICELZKMIQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)morpholin-3-yl]acetamide
• 别名: N-cyclopropyl-2-{4-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.889626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5817966
• LogD (pH = 7.4): -0.58174795
• Log P: -0.5817473
• 摩尔折射率: 95.845 cm^3
• 极化性: 35.73442 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5