1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

• ChemBase编号: 365809
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H21N5O/c1-11-9-12(2)20-15(19-11)7-8-18-16(22)21-14-5-3-13(10-17)4-6-14/h3-6,9H,7-8,10,17H2,1-2H3,(H2,18,21,22)
• InChIKey: LFDLLGBWOYJFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.884229
• LogD (pH = 7.4): -0.7797302
• Log P: 1.2585142
• 摩尔折射率: 87.6378 cm^3
• 极化性: 32.878597 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5