N4-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 766718
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc2c(C(Nc3nc(nc(c3)C)NC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CNc1nc(cc(n1)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H29N7O/c1-13-9-17(26-18(21-4)23-13)24-15-10-20(2,3)11-16-14(15)12-22-19(25-16)27-5-7-28-8-6-27/h9,12,15H,5-8,10-11H2,1-4H3,(H2,21,23,24,26)
• InChIKey: WFSKGLNRCLHJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-N~2~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.994856
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.39488465
• LogD (pH = 7.4): 1.5912768
• Log P: 2.2189727
• 摩尔折射率: 113.4686 cm^3
• 极化性: 40.94602 Å^3
• 极化表面积: 88.09 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: 2.11
• LOG S: -3.8
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 4