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

• ChemBase编号: 586818
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-12-20-7-6-16(13)23-8-10-24(11-9-23)19(26)17-21-15-5-3-2-4-14(15)18(25)22-17/h2-7,12H,8-11H2,1H3,(H,21,22,25)
• InChIKey: ZAIOEKSXDQLGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.7435446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4208831
• LogD (pH = 7.4): 0.3487185
• Log P: 0.26381767
• 摩尔折射率: 100.2333 cm^3
• 极化性: 36.28165 Å^3
• 极化表面积: 77.9 Å^2