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

• ChemBase编号: 673364
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1ccc(OCC(C)C)cc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CC(COc1ccc(cc1)NC(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)11-24-16-7-5-15(6-8-16)22-18(23)19-10-17-20-13(3)9-14(4)21-17/h5-9,12H,10-11H2,1-4H3,(H2,19,22,23)
• InChIKey: CKDGIOIAYACKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9631174
• LogD (pH = 7.4): 2.9634154
• Log P: 2.9634192
• 摩尔折射率: 94.6724 cm^3
• 极化性: 35.716164 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6