N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 793309
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cnc(nc2)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C18H25N7O2/c1-11(2)23-18(27)15-6-14(9-25(15)10-16-19-4-5-20-16)24-17(26)13-7-21-12(3)22-8-13/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3,(H,19,20)(H,23,27)(H,24,26)/t14-,15+/m1/s1
• InChIKey: APTPNWXGWDUCQO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.534365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5156252
• LogD (pH = 7.4): -0.85849035
• Log P: -0.8317657
• 摩尔折射率: 100.5181 cm^3
• 极化性: 38.17506 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -1.4
• LOG S: -2.02
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6