N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase编号: 331958
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)C(=O)NCCn2c(=O)nc(cc2C)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C(=O)NCCn1c(C)cc(nc1=O)C)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12-10-13(2)22(19(26)21-12)9-8-20-17(24)18(25)23-14(3)11-15-6-4-5-7-16(15)23/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: SMGQANMBNLGUFH-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-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.417484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7717057
• LogD (pH = 7.4): 0.7717022
• Log P: 0.77170587
• 摩尔折射率: 98.5812 cm^3
• 极化性: 36.92991 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4