(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 661984
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3ncc(nc3)C)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1cnc(cn1)C)C)C
• InChI: InChI=1S/C18H26N6O/c1-5-16-22-12(3)17(23-16)14-9-24(4)10-15(14)18(25)21-8-13-7-19-11(2)6-20-13/h6-7,14-15H,5,8-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,15-/m0/s1
• InChIKey: GECMLDMXENVVGE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.929279
• LogD (pH = 7.4): -2.5273187
• Log P: -0.9657494
• 摩尔折射率: 95.8152 cm^3
• 极化性: 36.979237 Å^3
• 极化表面积: 86.8 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: -1.19
• LOG S: -1.99
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5