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

• ChemBase编号: 445104
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc2c(C(NCc3n(c(nc3)C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cn1c(CNC2CC(C)(C)Cc3c2cnc(n3)N2CCOCC2)cnc1C
• InChI: InChI=1S/C20H30N6O/c1-14-21-11-15(25(14)4)12-22-17-9-20(2,3)10-18-16(17)13-23-19(24-18)26-5-7-27-8-6-26/h11,13,17,22H,5-10,12H2,1-4H3
• InChIKey: SJGFGJIQPAJYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7,7-dimethyl-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): -1.2643932
• LogD (pH = 7.4): 0.78017455
• Log P: 1.4989338
• 摩尔折射率: 106.9834 cm^3
• 极化性: 40.547653 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: 0.9
• LOG S: -4.46
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4