N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 360626
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14-13-15(2)23(19(25)21-14)12-9-20-18(24)16-7-3-4-8-17(16)22-10-5-6-11-22/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,20,24)
• InChIKey: CHOMXIJNDYCZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.302066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4247882
• LogD (pH = 7.4): 1.4252896
• Log P: 1.425296
• 摩尔折射率: 100.3048 cm^3
• 极化性: 36.641003 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5