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

• ChemBase编号: 725085
• 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)CN(C(=O)C(N1CCCC1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H23N5O2/c1-25(14-18-23-17-9-3-2-8-16(17)20(27)24-18)21(28)19(26-11-4-5-12-26)15-7-6-10-22-13-15/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H,23,24,27)
• InChIKey: KVUUIOBLQHTZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-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: 9.650997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9272925
• LogD (pH = 7.4): 0.6349749
• Log P: 0.90788627
• 摩尔折射率: 108.2611 cm^3
• 极化性: 40.413536 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.04
• LOG S: -1.54
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5