3-[(5-methylpyrazin-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 720111
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O3/c1-13-9-20-14(10-19-13)11-21-18(23)22-16-6-2-3-7-17(16)25-12-15-5-4-8-24-15/h2-3,6-7,9-10,15H,4-5,8,11-12H2,1H3,(H2,21,22,23)
• InChIKey: QRHTYAVITKTCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methylpyrazin-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-methylpyrazin-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.961432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86395955
• LogD (pH = 7.4): 0.8639633
• Log P: 0.8639748
• 摩尔折射率: 93.5804 cm^3
• 极化性: 35.77724 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.19
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6