2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase编号: 484323
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H17N5O3/c24-16(20-8-9-21-17(25)13-4-3-7-19-10-13)11-23-12-22-15-6-2-1-5-14(15)18(23)26/h1-7,10,12H,8-9,11H2,(H,20,24)(H,21,25)
• InChIKey: AWNZIILHZIKVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• 别名: N-(2-{[2-(4-oxo-3(4H)-quinazolinyl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.75491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5047394
• LogD (pH = 7.4): -0.49857977
• Log P: -0.4985006
• 摩尔折射率: 96.5068 cm^3
• 极化性: 35.13989 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.77
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6