N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 822425
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc2c(C(Nc3c(c(ncn3)C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1ncnc(c1C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C20H28N6O/c1-13-14(2)22-12-23-18(13)24-16-9-20(3,4)10-17-15(16)11-21-19(25-17)26-5-7-27-8-6-26/h11-12,16H,5-10H2,1-4H3,(H,22,23,24)
• InChIKey: IYGDGOFRULMMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 18.557472
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0678852
• LogD (pH = 7.4): 2.5684786
• Log P: 2.5808299
• 摩尔折射率: 108.37 cm^3
• 极化性: 39.72317 Å^3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.89
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 3