N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,2,5,6-tetramethylpyrimidin-4-amine

• ChemBase编号: 733700
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(c(nc(n1)C)C)C)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1nc(C)nc(c1C)C)C)C
• InChI: InChI=1S/C18H26N4/c1-13-14(2)19-15(3)20-18(13)22(6)12-17-9-7-8-16(10-17)11-21(4)5/h7-10H,11-12H2,1-6H3
• InChIKey: LDRYCCSCLIYIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,2,5,6-tetramethylpyrimidin-4-amine
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,2,5,6-tetramethylpyrimidin-4-amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N,2,5,6-tetramethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7321794
• LogD (pH = 7.4): 2.133783
• Log P: 3.7418585
• 摩尔折射率: 94.8768 cm^3
• 极化性: 35.311394 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.86
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5