2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 766606
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-15-11-16(2)24(20(26)21-15)14-19(25)22(3)12-17-9-10-23(13-17)18-7-5-4-6-8-18/h4-8,11,17H,9-10,12-14H2,1-3H3
• InChIKey: PUMHKCPDHFFZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.258375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97780734
• LogD (pH = 7.4): 1.127048
• Log P: 1.1293254
• 摩尔折射率: 104.0391 cm^3
• 极化性: 38.697495 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5