(2S,4R)-4-amino-N-ethyl-1-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 706744
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CSc1c2c(sc(c2)C)ncn1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSc1ncnc2c1cc(s2)C)N
• InChI: InChI=1S/C16H21N5O2S2/c1-3-18-14(23)12-5-10(17)6-21(12)13(22)7-24-15-11-4-9(2)25-16(11)20-8-19-15/h4,8,10,12H,3,5-7,17H2,1-2H3,(H,18,23)/t10-,12+/m1/s1
• InChIKey: MRGCJIQJQIMFAF-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.931016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.356202
• LogD (pH = 7.4): -1.1543927
• Log P: 0.58351576
• 摩尔折射率: 99.8053 cm^3
• 极化性: 38.71352 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.94
• LOG S: -2.77
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5