3-(2,3-dihydro-1H-inden-4-yl)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase编号: 585420
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-12-11-13(2)22(18(24)20-12)10-9-19-17(23)21-16-8-4-6-14-5-3-7-15(14)16/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H2,19,21,23)
• InChIKey: WYSXGLITVXMWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.676569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9726645
• LogD (pH = 7.4): 1.9726645
• Log P: 1.9726647
• 摩尔折射率: 95.6777 cm^3
• 极化性: 34.84751 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4