N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 488992
• 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)c2cnc(nc2)C)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H25N7O2/c1-4-19-18(27)15-7-14(10-25(15)11-16-20-5-6-24(16)3)23-17(26)13-8-21-12(2)22-9-13/h5-6,8-9,14-15H,4,7,10-11H2,1-3H3,(H,19,27)(H,23,26)/t14-,15-/m0/s1
• InChIKey: BRUYXWAKYYNTCV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-2-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.295346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6134862
• LogD (pH = 7.4): -1.026407
• Log P: -1.0066733
• 摩尔折射率: 100.996 cm^3
• 极化性: 38.096733 Å^3

Provided by Chembridge

• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.93