N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 753097
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nc(nc(c2)C)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H25N5O3S/c1-5-18-17(25)14-7-12(8-22(14)15(23)9-26-4)21-16(24)13-6-10(2)19-11(3)20-13/h6,12,14H,5,7-9H2,1-4H3,(H,18,25)(H,21,24)/t12-,14+/m1/s1
• InChIKey: ARIBHUNPURIZLF-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.086843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5260315
• LogD (pH = 7.4): -0.52591944
• Log P: -0.52591795
• 摩尔折射率: 100.1758 cm^3
• 极化性: 38.15497 Å^3
• 极化表面积: 104.29 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: 0.08
• LOG S: -3.35
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6