6-{3-[1-(dimethylamino)ethyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 566319
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(cc(n1)c1cc(C(N(C)C)C)ccc1)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C16H23N5/c1-11(20(2)3)12-7-6-8-13(9-12)14-10-15(17)19-16(18-14)21(4)5/h6-11H,1-5H3,(H2,17,18,19)
• InChIKey: CRXDBLXFZXTPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(dimethylamino)ethyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-{3-[1-(dimethylamino)ethyl]phenyl}-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-{3-[1-(dimethylamino)ethyl]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): -1.4435956
• LogD (pH = 7.4): 1.0318611
• Log P: 2.9931443
• 摩尔折射率: 89.8365 cm^3
• 极化性: 34.378624 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: 2.89
• LOG S: -2.74
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4