N,6,6-trimethyl-5-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)thiomorpholine-3-carboxamide

• ChemBase编号: 742084
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)C1NC(=O)C(SC1)(C)C)C
• Canonical SMILES: O=C(N(Cc1nc2ccsc2c(=O)[nH]1)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H18N4O3S2/c1-15(2)14(22)17-9(7-24-15)13(21)19(3)6-10-16-8-4-5-23-11(8)12(20)18-10/h4-5,9H,6-7H2,1-3H3,(H,17,22)(H,16,18,20)
• InChIKey: SAANHBDCLLOHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)thiomorpholine-3-carboxamide
• IUPAC传统名: N,6,6-trimethyl-5-oxo-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)thiomorpholine-3-carboxamide
• 别名: N,6,6-trimethyl-5-oxo-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.954193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.095060386
• LogD (pH = 7.4): 0.084886074
• Log P: 0.09528214
• 摩尔折射率: 94.4504 cm^3
• 极化性: 35.118324 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.52
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3