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

• ChemBase编号: 630106
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N4O2/c1-12-10-13(2)23(19(25)21-12)9-8-20-18(24)11-16-14(3)22-17-7-5-4-6-15(16)17/h4-7,10,22H,8-9,11H2,1-3H3,(H,20,24)
• InChIKey: UYBKHJKLLODDMH-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-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6630125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.189943
• LogD (pH = 7.4): 1.1899433
• Log P: 1.1899433
• 摩尔折射率: 98.6228 cm^3
• 极化性: 37.8797 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 0.6
• LOG S: -2.18
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5