N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 421713
• 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)c2c(ncnc2)C)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cncnc1C
• InChI: InChI=1S/C18H23N5O2S/c1-3-20-18(25)16-6-14(9-23(16)8-13-4-5-26-10-13)22-17(24)15-7-19-11-21-12(15)2/h4-5,7,10-11,14,16H,3,6,8-9H2,1-2H3,(H,20,25)(H,22,24)/t14-,16-/m0/s1
• InChIKey: IORPBSRIOSZHCO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.3255825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6816913
• LogD (pH = 7.4): 0.15667571
• Log P: 0.19066444
• 摩尔折射率: 100.8904 cm^3
• 极化性: 38.16598 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: -0.34
• LOG S: -2.94
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6