3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-[(4,6-dimethylpyrimidin-2-yl)methyl]urea

• ChemBase编号: 348927
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(NC(=O)NCc2nc(cc(n2)C)C)cccc1Cl)OC(C)C
• Canonical SMILES: O=C(Nc1cccc(c1OC(C)C)Cl)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-10(2)24-16-13(18)6-5-7-14(16)22-17(23)19-9-15-20-11(3)8-12(4)21-15/h5-8,10H,9H2,1-4H3,(H2,19,22,23)
• InChIKey: AJFQIUAPIBNFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-[(4,6-dimethylpyrimidin-2-yl)methyl]urea
• IUPAC传统名: 3-(3-chloro-2-isopropoxyphenyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]urea
• 别名: N-(3-chloro-2-isopropoxyphenyl)-N'-[(4,6-dimethylpyrimidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.793798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0636902
• LogD (pH = 7.4): 3.0639715
• Log P: 3.0639923
• 摩尔折射率: 94.9004 cm^3
• 极化性: 35.792416 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: 3.69
• LOG S: -4.89
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5