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

• ChemBase编号: 853970
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(nc2c(C(NC(=O)Nc3sccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)Nc1cccs1
• InChI: InChI=1S/C19H25N5O2S/c1-19(2)10-14-13(12-20-17(21-14)24-5-7-26-8-6-24)15(11-19)22-18(25)23-16-4-3-9-27-16/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H2,22,23,25)
• InChIKey: YHHVZQRYHFSSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.769525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8618424
• LogD (pH = 7.4): 2.8663557
• Log P: 2.866592
• 摩尔折射率: 106.2678 cm^3
• 极化性: 39.721176 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: 2.85
• LOG S: -5.47
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 3