N2-({4-[(dimethylamino)methyl]phenyl}methyl)-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 634447
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(N(Cc2ccc(CN(C)C)cc2)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C16H23N5/c1-17-15-9-10-18-16(19-15)21(4)12-14-7-5-13(6-8-14)11-20(2)3/h5-10H,11-12H2,1-4H3,(H,17,18,19)
• InChIKey: NVHVVHXIQYOPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({4-[(dimethylamino)methyl]phenyl}methyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-({4-[(dimethylamino)methyl]phenyl}methyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-{4-[(dimethylamino)methyl]benzyl}-N~2~,N~4~-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): -1.8138598
• LogD (pH = 7.4): 0.88173956
• Log P: 2.569671
• 摩尔折射率: 90.7595 cm^3
• 极化性: 32.985043 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.84
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6