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

• ChemBase编号: 349041
• 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)NCCCC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CCCCNC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-5-6-20-18(25)23-16-12-19(2,3)11-15-14(16)13-21-17(22-15)24-7-9-26-10-8-24/h13,16H,4-12H2,1-3H3,(H2,20,23,25)
• InChIKey: VRDMDTYOHLYORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• IUPAC传统名: 3-butyl-1-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]urea
• 别名: N-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: 14.698929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2217371
• LogD (pH = 7.4): 2.2264245
• Log P: 2.2264845
• 摩尔折射率: 102.3173 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.31
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3