(2S)-N,N-dimethyl-1-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 540060
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2[C@H](C(=O)N(C)C)CCC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-6-17-13-19(26)23-20(22-17)16-10-8-15(9-11-16)14-25-12-5-7-18(25)21(27)24(2)3/h8-11,13,18H,4-7,12,14H2,1-3H3,(H,22,23,26)/t18-/m0/s1
• InChIKey: XJCNHJKZPFVERH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N,N-dimethyl-1-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N,N-dimethyl-1-{[4-(4-oxo-6-propyl-3H-pyrimidin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S)-N,N-dimethyl-1-[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24427839
• LogD (pH = 7.4): 1.5083203
• Log P: 1.9275523
• 摩尔折射率: 108.4935 cm^3
• 极化性: 40.904324 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6