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

• ChemBase编号: 527881
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: C(=O)(Nc1cc(c(OC(C)C)cc1)Cl)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)OC(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H19ClN4O2/c1-10(2)23-15-5-4-12(6-14(15)17)21-16(22)20-9-13-8-18-11(3)7-19-13/h4-8,10H,9H2,1-3H3,(H2,20,21,22)
• InChIKey: DYQHAAWWRVBGCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8227983
• LogD (pH = 7.4): 1.822813
• Log P: 1.8228134
• 摩尔折射率: 89.2979 cm^3
• 极化性: 34.02926 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.67
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5