N-[(3S,5S)-1-(2-ethoxyacetyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 840556
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(nc(nc2)C)C)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H27N5O4/c1-5-19-18(26)15-7-13(9-23(15)16(24)10-27-6-2)22-17(25)14-8-20-12(4)21-11(14)3/h8,13,15H,5-7,9-10H2,1-4H3,(H,19,26)(H,22,25)/t13-,15-/m0/s1
• InChIKey: LODXPGSAEQDENR-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.670587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3448011
• LogD (pH = 7.4): -1.3445451
• Log P: -1.3445417
• 摩尔折射率: 99.2696 cm^3
• 极化性: 37.64712 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.61
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 7