1-(3-methylcinnolin-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 784694
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: C1(=O)N(CCNC(=O)Nc2c3c(nnc(c3)C)ccc2)CCN1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCN1CCNC1=O
• InChI: InChI=1S/C15H18N6O2/c1-10-9-11-12(3-2-4-13(11)20-19-10)18-14(22)16-5-7-21-8-6-17-15(21)23/h2-4,9H,5-8H2,1H3,(H,17,23)(H2,16,18,22)
• InChIKey: WTYHRJRPNZQEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylcinnolin-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(3-methylcinnolin-5-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.635976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6284117
• LogD (pH = 7.4): -0.62555295
• Log P: -0.625514
• 摩尔折射率: 86.7652 cm^3
• 极化性: 32.833687 Å^3
• 极化表面积: 99.25 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: 3
• Log P: -0.05
• LOG S: -2.76
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4