2-{[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 613422
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c(C(=O)N)cccn2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-3-21-19(26)16-9-13(10-24(16)11-14-7-6-12(2)27-14)23-18-15(17(20)25)5-4-8-22-18/h4-8,13,16H,3,9-11H2,1-2H3,(H2,20,25)(H,21,26)(H,22,23)/t13-,16-/m0/s1
• InChIKey: PZIGUJVTBVXPLM-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: 2-{[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino}pyridine-3-carboxamide
• 别名: 2-({(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}amino)nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.746676
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7075922
• LogD (pH = 7.4): 0.6196787
• Log P: 0.7380578
• 摩尔折射率: 103.5231 cm^3
• 极化性: 38.403404 Å^3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 7