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

• ChemBase编号: 442889
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc2c(C(NCc3nc(c(nc3C)C)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1nc(C)c(nc1CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1)C
• InChI: InChI=1S/C22H32N6O/c1-14-15(2)26-20(16(3)25-14)13-23-18-10-22(4,5)11-19-17(18)12-24-21(27-19)28-6-8-29-9-7-28/h12,18,23H,6-11,13H2,1-5H3
• InChIKey: RBGBXJWEVHFGNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5836
• LogD (pH = 7.4): 1.0407299
• Log P: 1.3908994
• 摩尔折射率: 113.7522 cm^3
• 极化性: 43.70928 Å^3
• 极化表面积: 76.06 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: 1.73
• LOG S: -4.71
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4