N-[(3-chlorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 404008
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(nc2c(C(NCc3cc(Cl)ccc3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H27ClN4O/c1-21(2)11-18(23-13-15-4-3-5-16(22)10-15)17-14-24-20(25-19(17)12-21)26-6-8-27-9-7-26/h3-5,10,14,18,23H,6-9,11-13H2,1-2H3
• InChIKey: PORNPVUWAIEQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-(3-chlorobenzyl)-7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.062427
• LogD (pH = 7.4): 2.6865482
• Log P: 3.9547067
• 摩尔折射率: 109.6185 cm^3
• 极化性: 42.067333 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.92
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4