(2S,4S)-4-amino-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 738393
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H25N5OS/c1-4-22-15-17-6-11(7-18-15)8-20-9-12(16)5-13(20)14(21)19-10(2)3/h6-7,10,12-13H,4-5,8-9,16H2,1-3H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: MBNYYOOCKXGYHF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.784739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4013178
• LogD (pH = 7.4): -1.3543751
• Log P: 0.5824395
• 摩尔折射率: 91.0003 cm^3
• 极化性: 35.40328 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6