N-[(3S,5S)-1-(cyclopentylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 700330
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)CC)C1)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-18-22-10-15(11-23-18)19(26)24-16-9-17(20(27)21-4-2)25(13-16)12-14-7-5-6-8-14/h10-11,14,16-17H,3-9,12-13H2,1-2H3,(H,21,27)(H,24,26)/t16-,17-/m0/s1
• InChIKey: DXTHBGAOISNTTF-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9277784
• LogD (pH = 7.4): 0.78475326
• Log P: 1.264347
• 摩尔折射率: 104.9758 cm^3
• 极化性: 40.213165 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7