2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 512978
• 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(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N5O2/c1-13-5-4-8-16(20-13)23-9-11-24(12-10-23)19(26)17-21-15-7-3-2-6-14(15)18(25)22-17/h2-8H,9-12H2,1H3,(H,21,22,25)
• InChIKey: UQMPDMAEQRQYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.864676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10724311
• LogD (pH = 7.4): 1.2785714
• Log P: 1.1603087
• 摩尔折射率: 100.0971 cm^3
• 极化性: 36.28598 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -4.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2