3-[(5-methylpyrazin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 865014
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C18H23N5O2/c1-14-10-20-17(11-19-14)12-21-18(24)22-16-4-2-15(3-5-16)13-23-6-8-25-9-7-23/h2-5,10-11H,6-9,12-13H2,1H3,(H2,21,22,24)
• InChIKey: ZIGGVERKRGSYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methylpyrazin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(5-methylpyrazin-2-yl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.527263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0293593
• LogD (pH = 7.4): 0.22059268
• Log P: 0.32595336
• 摩尔折射率: 96.4797 cm^3
• 极化性: 36.606365 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.84
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5