N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 316179
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(CC(=O)NCC2CN(Cc3c(C)cccc3)CC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-15-5-2-3-6-17(15)13-22-10-7-16(12-22)11-21-18(24)14-23-9-4-8-20-19(23)25/h2-6,8-9,16H,7,10-14H2,1H3,(H,21,24)
• InChIKey: NMEMLETVTFSUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.515154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5426638
• LogD (pH = 7.4): -1.1371064
• Log P: 0.7942758
• 摩尔折射率: 98.0021 cm^3
• 极化性: 37.161366 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: 0.47
• LOG S: -2.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6