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

• ChemBase编号: 651467
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: n1c(cc(nc1N)N(CCCn1nccc1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N(CCCn1cccn1)C
• InChI: InChI=1S/C16H26N8/c1-21-9-11-23(12-10-21)15-13-14(19-16(17)20-15)22(2)6-4-8-24-7-3-5-18-24/h3,5,7,13H,4,6,8-12H2,1-2H3,(H2,17,19,20)
• InChIKey: CFLHRNSOZVXUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.031408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4803308
• LogD (pH = 7.4): 1.0794191
• Log P: 1.4412585
• 摩尔折射率: 110.7608 cm^3
• 极化性: 35.650806 Å^3
• 极化表面积: 79.34 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: 1
• Log P: 1.22
• LOG S: -1.65
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 6