6-methoxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]hexanamide

• ChemBase编号: 387003
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-26-12-4-2-3-10-19(25)23-17-8-5-9-18-16(17)14-22-20(24-18)15-7-6-11-21-13-15/h6-7,11,13-14,17H,2-5,8-10,12H2,1H3,(H,23,25)
• InChIKey: YZUJHAHOVVANBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]hexanamide
• IUPAC传统名: 6-methoxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]hexanamide
• 别名: 6-methoxy-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)hexanamide

理论计算性质

JChem

• Acid pKa: 15.205636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.10376
• LogD (pH = 7.4): 2.1123712
• Log P: 2.1124823
• 摩尔折射率: 110.7615 cm^3
• 极化性: 39.265633 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 8