4-(4-methylpiperazin-1-yl)-6-(quinolin-6-yl)pyrimidin-2-amine

• ChemBase编号: 514004
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(cc(nc1N)c1cc2c(nccc2)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C18H20N6/c1-23-7-9-24(10-8-23)17-12-16(21-18(19)22-17)14-4-5-15-13(11-14)3-2-6-20-15/h2-6,11-12H,7-10H2,1H3,(H2,19,21,22)
• InChIKey: JDMYVWMFILDWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-6-(quinolin-6-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-6-(quinolin-6-yl)pyrimidin-2-amine
• 别名: 4-(4-methylpiperazin-1-yl)-6-quinolin-6-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.737501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40952942
• LogD (pH = 7.4): 2.1835272
• Log P: 2.639947
• 摩尔折射率: 96.8464 cm^3
• 极化性: 38.45175 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.23
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2