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

• ChemBase编号: 614245
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(Cc1cnc(nc1)N)C)C)C
• InChI: InChI=1S/C18H27N7O/c1-5-15-22-11(2)16(23-15)13-9-24(3)10-14(13)17(26)25(4)8-12-6-20-18(19)21-7-12/h6-7,13-14H,5,8-10H2,1-4H3,(H,22,23)(H2,19,20,21)/t13-,14-/m0/s1
• InChIKey: ONEQRRFJGNCOBS-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6354194
• LogD (pH = 7.4): -2.2581656
• Log P: -0.59322083
• 摩尔折射率: 102.2671 cm^3
• 极化性: 38.20521 Å^3
• 极化表面积: 104.03 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: -1.3
• LOG S: -2.01
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5