3-tert-butyl-1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea

• ChemBase编号: 545741
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc2c(C(NC(=O)NC(C)(C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-18(2,3)23-17(25)22-15-11-19(4,5)10-14-13(15)12-20-16(21-14)24-6-8-26-9-7-24/h12,15H,6-11H2,1-5H3,(H2,22,23,25)
• InChIKey: VHOZEXBMLFIYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• IUPAC传统名: 3-tert-butyl-1-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]urea
• 别名: N-(tert-butyl)-N'-[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]urea

理论计算性质

JChem

• Acid pKa: 14.601489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9517978
• LogD (pH = 7.4): 1.956485
• Log P: 1.9565452
• 摩尔折射率: 102.2493 cm^3
• 极化性: 38.814884 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.58
• LOG S: -5.73
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3