N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 779142
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnc(nc2)NC)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C18H28N6O3/c1-5-15(25)24-11-13(8-14(24)17(27)23(6-2)7-3)22-16(26)12-9-20-18(19-4)21-10-12/h9-10,13-14H,5-8,11H2,1-4H3,(H,22,26)(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: NDVDHTPWFJUXFE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propionylpyrrolidin-3-yl}-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.817328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78623885
• LogD (pH = 7.4): -0.7861438
• Log P: -0.78614247
• 摩尔折射率: 103.2637 cm^3
• 极化性: 38.220093 Å^3
• 极化表面积: 107.53 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: -1.03
• LOG S: -2.38
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7