(2S,4S)-N-ethyl-4-[(9H-purin-6-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 492014
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c3c([nH]cn3)ncn2)C1)Cc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccn1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H22N8O/c1-2-19-18(27)14-7-13(9-26(14)8-12-5-3-4-6-20-12)25-17-15-16(22-10-21-15)23-11-24-17/h3-6,10-11,13-14H,2,7-9H2,1H3,(H,19,27)(H2,21,22,23,24,25)/t13-,14-/m0/s1
• InChIKey: NGPJZTDOLVZUFM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[(9H-purin-6-yl)amino]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(9H-purin-6-ylamino)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(9H-purin-6-ylamino)-1-(pyridin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.890264
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.95783657
• LogD (pH = 7.4): -0.25820374
• Log P: -0.21070868
• 摩尔折射率: 101.9093 cm^3
• 极化性: 38.781643 Å^3
• 极化表面积: 111.72 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: -0.48
• LOG S: -1.47
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 6