3-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 337465
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCN(c3ncccc3C)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H21N5O2/c1-14-4-3-7-21-18(14)24-8-10-25(11-9-24)19(26)15-5-6-16-17(12-15)22-13-23(2)20(16)27/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: ICAQRGWNKYLNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7153663
• LogD (pH = 7.4): 1.7597852
• Log P: 1.8748566
• 摩尔折射率: 106.4143 cm^3
• 极化性: 37.909386 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -0.35
• LOG S: -2.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2