N,N-dimethyl-5-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 844904
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)c1ncnc2c1cccc2)C
• InChI: InChI=1S/C20H24N6/c1-24(2)19-8-7-16(13-21-19)14-25-9-11-26(12-10-25)20-17-5-3-4-6-18(17)22-15-23-20/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: MQLYDPVDAVXIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(4-quinazolinyl)-1-piperazinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3465645
• LogD (pH = 7.4): 2.9385278
• Log P: 3.1839855
• 摩尔折射率: 106.7905 cm^3
• 极化性: 40.73617 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4