7,7-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 604716
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(nc2c(n1C)cccc2)CNC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: Cn1c(CNC2CC(C)(C)Cc3c2cnc(n3)N2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C23H30N6O/c1-23(2)12-18(24-15-21-26-17-6-4-5-7-20(17)28(21)3)16-14-25-22(27-19(16)13-23)29-8-10-30-11-9-29/h4-7,14,18,24H,8-13,15H2,1-3H3
• InChIKey: FJRXUGAFENBFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0182456
• LogD (pH = 7.4): 2.6162744
• Log P: 2.9337626
• 摩尔折射率: 117.9479 cm^3
• 极化性: 46.290012 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.75
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4