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

• ChemBase编号: 528121
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc2c(C(NC(=O)C3CCC3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(C1CCC1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-19(2)10-15(21-17(24)13-4-3-5-13)14-12-20-18(22-16(14)11-19)23-6-8-25-9-7-23/h12-13,15H,3-11H2,1-2H3,(H,21,24)
• InChIKey: SOIAWPIJVDGSHC-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]cyclobutanecarboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]cyclobutanecarboxamide
• 别名: N-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1639185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.232069
• LogD (pH = 7.4): 2.2367597
• Log P: 2.23682
• 摩尔折射率: 96.8705 cm^3
• 极化性: 36.94687 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: 1.98
• LOG S: -4.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3