3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide

• ChemBase编号: 844209
• 分子式: C14H15N5O4S
• 平均质量: 349.365
• 单一同位素质量: 349.08447499
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)CCC1C(=O)NC(=O)N1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C14H15N5O4S/c1-19(10(20)3-2-8-12(21)18-14(23)16-8)6-9-15-7-4-5-24-11(7)13(22)17-9/h4-5,8H,2-3,6H2,1H3,(H,15,17,22)(H2,16,18,21,23)
• InChIKey: NPNULJIDXWQMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.882054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.206784
• LogD (pH = 7.4): -1.2191669
• Log P: -1.2065465
• 摩尔折射率: 85.6667 cm^3
• 极化性: 31.545815 Å^3
• 极化表面积: 119.97 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: 3
• Log P: -1.87
• LOG S: -1.46
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 5