N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclohexanecarboxamide

• ChemBase编号: 604948
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc2c(C(NC(=O)C3CCCCC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCCC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-21(2)12-17(23-19(26)15-6-4-3-5-7-15)16-14-22-20(24-18(16)13-21)25-8-10-27-11-9-25/h14-15,17H,3-13H2,1-2H3,(H,23,26)
• InChIKey: AJTDPQFSMFGKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclohexanecarboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]cyclohexanecarboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.261562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.121206
• LogD (pH = 7.4): 3.1258972
• Log P: 3.1259573
• 摩尔折射率: 106.0725 cm^3
• 极化性: 40.6231 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3