6-ethyl-5-methyl-N4-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 669907
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: n1c(c(c(nc1N)CC)C)NCCCN1CCN(CC1)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H28N6/c1-4-13-12(2)14(19-15(16)18-13)17-6-5-7-21-10-8-20(3)9-11-21/h4-11H2,1-3H3,(H3,16,17,18,19)
• InChIKey: VYXLGXCICLDEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3960447
• LogD (pH = 7.4): -0.38735172
• Log P: 1.2378824
• 摩尔折射率: 91.0702 cm^3
• 极化性: 33.239334 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.07
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6