N4-[(3-chlorophenyl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 641321
• 分子式: C17H23ClN6
• 平均质量: 346.85772
• 单一同位素质量: 346.16727245
• SMILES: n1c(cc(nc1N)N(Cc1cc(Cl)ccc1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H23ClN6/c1-22-6-8-24(9-7-22)16-11-15(20-17(19)21-16)23(2)12-13-4-3-5-14(18)10-13/h3-5,10-11H,6-9,12H2,1-2H3,(H2,19,20,21)
• InChIKey: FOCGJNWCRQMZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-chlorophenyl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3-chlorophenyl)methyl]-N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-(3-chlorobenzyl)-N~4~-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.024752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59596163
• LogD (pH = 7.4): 3.1249013
• Log P: 3.4802356
• 摩尔折射率: 102.3204 cm^3
• 极化性: 37.094593 Å^3
• 极化表面积: 61.52 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: 3.19
• LOG S: -3.44
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4