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

• ChemBase编号: 358686
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H20ClN5O2/c1-12-9-20-13(10-19-12)11-21-17(24)22-16-8-14(2-3-15(16)18)23-4-6-25-7-5-23/h2-3,8-10H,4-7,11H2,1H3,(H2,21,22,24)
• InChIKey: BZWAKZHLQLEALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.087326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0966281
• LogD (pH = 7.4): 1.0966364
• Log P: 1.0966451
• 摩尔折射率: 97.1704 cm^3
• 极化性: 36.29791 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.97
• LOG S: -2.67
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4