N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 773187
• 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)NCC)C[C@H](NC(=O)c2nc(nc(c2)C)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H25N7O2/c1-4-19-18(27)15-8-13(9-25(15)10-16-20-5-6-21-16)24-17(26)14-7-11(2)22-12(3)23-14/h5-7,13,15H,4,8-10H2,1-3H3,(H,19,27)(H,20,21)(H,24,26)/t13-,15-/m0/s1
• InChIKey: QZEUFNJHHTVXDS-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.603009
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3371081
• LogD (pH = 7.4): -0.68107945
• Log P: -0.65441924
• 摩尔折射率: 100.3188 cm^3
• 极化性: 38.103516 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: -0.7
• LOG S: -2.62
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6