N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 628115
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N5O2/c27-20-16-7-1-2-8-17(16)24-18(25-20)9-11-23-21(28)19(26-12-3-4-13-26)15-6-5-10-22-14-15/h1-2,5-8,10,14,19H,3-4,9,11-13H2,(H,23,28)(H,24,25,27)
• InChIKey: WWSKFQUEKAQTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.897452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9103588
• LogD (pH = 7.4): 0.6524104
• Log P: 0.9212229
• 摩尔折射率: 108.0638 cm^3
• 极化性: 40.413696 Å^3
• 极化表面积: 86.69 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: 0.89
• LOG S: -1.41
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6