4-methyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]quinazoline

• ChemBase编号: 737042
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C19H21N5/c1-14-13-20-8-7-18(14)23-9-11-24(12-10-23)19-21-15(2)16-5-3-4-6-17(16)22-19/h3-8,13H,9-12H2,1-2H3
• InChIKey: FIELWPKERMJTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-methyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]quinazoline
• 别名: 4-methyl-2-[4-(3-methylpyridin-4-yl)piperazin-1-yl]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3531764
• LogD (pH = 7.4): 2.453894
• Log P: 3.3772514
• 摩尔折射率: 97.1995 cm^3
• 极化性: 37.20904 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.87
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2