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

• ChemBase编号: 377208
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nc2c(C(NCc3nc4c([nH]3)cccc4)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC1(C)CC(NCc2nc3c([nH]2)cccc3)c2c(C1)nc(nc2)N1CCOCC1
• InChI: InChI=1S/C22H28N6O/c1-22(2)11-18(23-14-20-25-16-5-3-4-6-17(16)26-20)15-13-24-21(27-19(15)12-22)28-7-9-29-10-8-28/h3-6,13,18,23H,7-12,14H2,1-2H3,(H,25,26)
• InChIKey: YOQUDCUWCANYBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.415136
• Log P: 2.7100866
• 摩尔折射率: 113.0512 cm^3
• 极化性: 44.52787 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.485135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.83739686

Provided by Chembridge

• Log P: 2.21
• LOG S: -4.46
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2