[5-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 442436
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc2c(C(NCc3oc(cc3)CO)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: OCc1ccc(o1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-20(2)9-17(21-11-14-3-4-15(13-25)27-14)16-12-22-19(23-18(16)10-20)24-5-7-26-8-6-24/h3-4,12,17,21,25H,5-11,13H2,1-2H3
• InChIKey: ZIRWDLMZFWTTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726114
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.50203943
• LogD (pH = 7.4): 1.1566092
• Log P: 1.5635599
• 摩尔折射率: 103.898 cm^3
• 极化性: 39.544445 Å^3
• 极化表面积: 83.65 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -3.44
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 5