6-{4-[(dimethylamino)methyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 505023
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(cc(n1)c1ccc(CN(C)C)cc1)N)N(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1cc(N)nc(n1)N(C)C)C
• InChI: InChI=1S/C15H21N5/c1-19(2)10-11-5-7-12(8-6-11)13-9-14(16)18-15(17-13)20(3)4/h5-9H,10H2,1-4H3,(H2,16,17,18)
• InChIKey: UNHKLYSAQHIYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-{4-[(dimethylamino)methyl]phenyl}-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5704286
• LogD (pH = 7.4): 1.1408303
• Log P: 2.5765693
• 摩尔折射率: 85.4177 cm^3
• 极化性: 32.532265 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.34
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4