N-[2-(1H-imidazol-4-yl)ethyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 672062
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2/c23-16(19-8-7-13-10-18-11-20-13)6-3-9-22-12-21-15-5-2-1-4-14(15)17(22)24/h1-2,4-5,10-12H,3,6-9H2,(H,18,20)(H,19,23)
• InChIKey: BYJYXTNVZINHQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49786246
• LogD (pH = 7.4): 0.24124342
• Log P: 0.29329628
• 摩尔折射率: 91.7986 cm^3
• 极化性: 33.669315 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.66
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7