N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 418932
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-23-13-16(12-22-23)14-24(10-11-28-2)19(26)8-5-9-25-15-21-18-7-4-3-6-17(18)20(25)27/h3-4,6-7,12-13,15H,5,8-11,14H2,1-2H3
• InChIKey: XGMRTFOIUJWBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6957032
• LogD (pH = 7.4): 0.6978153
• Log P: 0.6978423
• 摩尔折射率: 119.5102 cm^3
• 极化性: 39.805748 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.52
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9