N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 536214
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nc(nc(c2)C)C)C1)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H25N5O4/c1-5-18-17(25)14-7-12(8-22(14)15(23)9-26-4)21-16(24)13-6-10(2)19-11(3)20-13/h6,12,14H,5,7-9H2,1-4H3,(H,18,25)(H,21,24)/t12-,14-/m0/s1
• InChIKey: IYJIUPMFCCALFD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.072824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3073262
• LogD (pH = 7.4): -1.3072141
• Log P: -1.3072126
• 摩尔折射率: 94.149 cm^3
• 极化性: 35.823277 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.56
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6