(2S,4S)-4-amino-1-{2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 674890
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c12c(sc(c1C)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N)nc([nH]c2=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C)N
• InChI: InChI=1S/C16H21N5O3S/c1-4-18-13(22)10-5-9(17)6-21(10)16(24)12-7(2)11-14(23)19-8(3)20-15(11)25-12/h9-10H,4-6,17H2,1-3H3,(H,18,22)(H,19,20,23)/t9-,10-/m0/s1
• InChIKey: PTBCWMATOGMRLG-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.692175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.656775
• LogD (pH = 7.4): -2.4402134
• Log P: -1.177796
• 摩尔折射率: 95.1665 cm^3
• 极化性: 35.14019 Å^3
• 极化表面积: 116.89 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: 5
• 质子供体: 3
• Log P: -1.67
• LOG S: -1.73
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3