1-[2-(6-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 833144
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(=O)c2c(ncn1CCN1CC(C(=O)N)CCC1)ccc(c2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1cnc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C17H22N4O2/c1-12-4-5-15-14(9-12)17(23)21(11-19-15)8-7-20-6-2-3-13(10-20)16(18)22/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H2,18,22)
• InChIKey: XZGLPAKXCGDMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(6-methyl-4-oxoquinazolin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(6-methyl-4-oxoquinazolin-3(4H)-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.627514
• LogD (pH = 7.4): 0.14820947
• Log P: 0.9025593
• 摩尔折射率: 90.9065 cm^3
• 极化性: 33.492302 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4