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

• ChemBase编号: 850316
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H21N5O2/c26-19-15-7-1-2-8-16(15)23-17(24-19)13-22-20(27)18(25-10-3-4-11-25)14-6-5-9-21-12-14/h1-2,5-9,12,18H,3-4,10-11,13H2,(H,22,27)(H,23,24,26)
• InChIKey: MJYXQYRVVRGYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96380657
• LogD (pH = 7.4): 0.49072614
• Log P: 0.6842102
• 摩尔折射率: 103.3644 cm^3
• 极化性: 38.574497 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.51
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5