N-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 624849
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(N2CC(N(C(=O)C)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C14H23N5O/c1-10-8-15-14(16-13(10)17(3)4)19-7-6-12(9-19)18(5)11(2)20/h8,12H,6-7,9H2,1-5H3
• InChIKey: DTVWNSQINHWOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-3-yl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1780155
• LogD (pH = 7.4): 1.1623424
• Log P: 1.2462288
• 摩尔折射率: 81.7371 cm^3
• 极化性: 29.64488 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3