3-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)phenol

• ChemBase编号: 654990
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(C(NCc3cc(O)ccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-21(2)11-18(22-13-15-4-3-5-16(26)10-15)17-14-23-20(24-19(17)12-21)25-6-8-27-9-7-25/h3-5,10,14,18,22,26H,6-9,11-13H2,1-2H3
• InChIKey: GWOMCMZZDKKMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}methyl)phenol
• IUPAC传统名: 3-({[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]amino}methyl)phenol
• 别名: 3-({[7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.469758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33077466
• LogD (pH = 7.4): 2.0307908
• Log P: 2.8091614
• 摩尔折射率: 106.7946 cm^3
• 极化性: 40.808388 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.96
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4