1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea

• ChemBase编号: 509524
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2c(n(c(c2)C)CC)cc1
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N5O2/c1-5-24-15(4)11-16-12-17(6-7-18(16)24)23-19(26)21-8-9-25-14(3)10-13(2)22-20(25)27/h6-7,10-12H,5,8-9H2,1-4H3,(H2,21,23,26)
• InChIKey: KTVVTWSIIKPNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-ethyl-2-methyl-1H-indol-5-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1-ethyl-2-methylindol-5-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(1-ethyl-2-methyl-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.346065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8437862
• LogD (pH = 7.4): 1.8437861
• Log P: 1.8437866
• 摩尔折射率: 108.678 cm^3
• 极化性: 40.763073 Å^3
• 极化表面积: 78.73 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: 2.1
• LOG S: -3.67
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 5