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

• ChemBase编号: 685834
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)CCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-14-12-15(2)24(20(26)22-14)11-9-21-19(25)8-10-23-16(3)13-17-6-4-5-7-18(17)23/h4-7,12-13H,8-11H2,1-3H3,(H,21,25)
• InChIKey: WUXOPUDAYSYCTD-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]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.889677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4908667
• LogD (pH = 7.4): 1.4908671
• Log P: 1.4908671
• 摩尔折射率: 102.9959 cm^3
• 极化性: 39.72482 Å^3
• 极化表面积: 66.7 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6