(2S,4S)-4-amino-N-ethyl-1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 547442
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cnc2c(c1=O)scc2)N
• InChI: InChI=1S/C15H19N5O3S/c1-2-17-14(22)11-5-9(16)6-20(11)12(21)7-19-8-18-10-3-4-24-13(10)15(19)23/h3-4,8-9,11H,2,5-7,16H2,1H3,(H,17,22)/t9-,11-/m0/s1
• InChIKey: KKAQRNFGCARRJZ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.624427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.345376
• LogD (pH = 7.4): -3.1435087
• Log P: -1.4056089
• 摩尔折射率: 90.2 cm^3
• 极化性: 33.57714 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.06
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4