N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 454436
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccco1)NC(=O)c1cncnc1C
• InChI: InChI=1S/C18H21N5O4/c1-3-20-17(25)14-7-12(9-23(14)18(26)15-5-4-6-27-15)22-16(24)13-8-19-10-21-11(13)2/h4-6,8,10,12,14H,3,7,9H2,1-2H3,(H,20,25)(H,22,24)/t12-,14-/m0/s1
• InChIKey: WPELUYAAESHMPL-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(2-furoyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.298885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.172958
• LogD (pH = 7.4): -1.172936
• Log P: -1.1729352
• 摩尔折射率: 96.5046 cm^3
• 极化性: 35.943592 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.13
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5