(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 826477
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3c4n(nc3)cccn4)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1cnn2c1nccc2)C)C
• InChI: InChI=1S/C19H25N7O/c1-4-16-23-12(2)17(24-16)14-10-25(3)11-15(14)19(27)21-8-13-9-22-26-7-5-6-20-18(13)26/h5-7,9,14-15H,4,8,10-11H2,1-3H3,(H,21,27)(H,23,24)/t14-,15-/m0/s1
• InChIKey: XXPKAAOFMCULEV-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-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.013794
• LogD (pH = 7.4): -1.6048102
• Log P: -0.063519806
• 摩尔折射率: 113.7753 cm^3
• 极化性: 39.07045 Å^3
• 极化表面积: 91.21 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: -1.06
• LOG S: -2.28
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5