2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 766791
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCN(c3c(C#N)cccn3)CC1)cc2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H18N6O2/c1-24-13-23-17-11-14(4-5-16(17)20(24)28)19(27)26-9-7-25(8-10-26)18-15(12-21)3-2-6-22-18/h2-6,11,13H,7-10H2,1H3
• InChIKey: UCTBNTXJKDRIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-4-oxo-3,4-dihydroquinazoline-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(3-methyl-4-oxoquinazoline-7-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2163119
• LogD (pH = 7.4): 1.217516
• Log P: 1.2175313
• 摩尔折射率: 107.0947 cm^3
• 极化性: 37.99799 Å^3
• 极化表面积: 92.9 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: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.8
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 2