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

• ChemBase编号: 476639
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cncnc1C
• InChI: InChI=1S/C17H25N5O3S/c1-4-19-17(25)14-7-12(9-22(14)15(23)5-6-26-3)21-16(24)13-8-18-10-20-11(13)2/h8,10,12,14H,4-7,9H2,1-3H3,(H,19,25)(H,21,24)/t12-,14-/m0/s1
• InChIKey: SKWNYCYPFFNUEB-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.326635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0292358
• LogD (pH = 7.4): -1.0292138
• Log P: -1.029213
• 摩尔折射率: 100.5244 cm^3
• 极化性: 38.22236 Å^3
• 极化表面积: 104.29 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: -0.72
• LOG S: -2.66
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 7