(2S,4R)-4-amino-N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 358038
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)[C@H]1NC[C@@H](C1)N)c(c(s2)C)C
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H21N5O2S/c1-7-8(2)23-15-12(7)14(22)19-11(20-15)3-4-17-13(21)10-5-9(16)6-18-10/h9-10,18H,3-6,16H2,1-2H3,(H,17,21)(H,19,20,22)/t9-,10+/m1/s1
• InChIKey: FFRPUBFKXQUXPD-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.887949
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.5347223
• LogD (pH = 7.4): -2.3599808
• Log P: -0.7030146
• 摩尔折射率: 89.652 cm^3
• 极化性: 33.66836 Å^3
• 极化表面积: 108.61 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: 4
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4