N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 612709
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(nc2)C)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-19-18(25)16-7-14(10-23(16)11-15-5-4-6-26-15)22-17(24)13-8-20-12(2)21-9-13/h4-6,8-9,14,16H,3,7,10-11H2,1-2H3,(H,19,25)(H,22,24)/t14-,16+/m1/s1
• InChIKey: VYAYIOHWUBHFTG-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(2-thienylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.295468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43133372
• LogD (pH = 7.4): 0.6005024
• Log P: 0.65837765
• 摩尔折射率: 100.7074 cm^3
• 极化性: 38.169342 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.8
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6