N4-({3-[(dimethylamino)methyl]phenyl}methyl)-N4,N6,N6-trimethylpyrimidine-4,6-diamine

• ChemBase编号: 390652
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1ncnc(c1)N(C)C)C)C
• InChI: InChI=1S/C17H25N5/c1-20(2)11-14-7-6-8-15(9-14)12-22(5)17-10-16(21(3)4)18-13-19-17/h6-10,13H,11-12H2,1-5H3
• InChIKey: MFSXWOXKQKTPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({3-[(dimethylamino)methyl]phenyl}methyl)-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• IUPAC传统名: N4-({3-[(dimethylamino)methyl]phenyl}methyl)-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N,N',N'-trimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3903823
• LogD (pH = 7.4): 1.4725659
• Log P: 3.120608
• 摩尔折射率: 95.3618 cm^3
• 极化性: 34.8249 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 3.1
• LOG S: -3.02
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6