N-methyl-N-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 760109
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c12c(c(c(s1)C(=O)N1CC(N(C(=O)C)C)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1sc2c(c1C)c(=O)[nH]cn2)C
• InChI: InChI=1S/C15H18N4O3S/c1-8-11-13(21)16-7-17-14(11)23-12(8)15(22)19-5-4-10(6-19)18(3)9(2)20/h7,10H,4-6H2,1-3H3,(H,16,17,21)
• InChIKey: JYRYOORNAFTFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-(1-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-methyl-N-{1-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.789107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19127578
• LogD (pH = 7.4): -0.19279043
• Log P: -0.19122632
• 摩尔折射率: 87.7191 cm^3
• 极化性: 31.787983 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2