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

• ChemBase编号: 708550
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc2c(C(NCc3cn(nc3)C)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: Cn1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H28N6O/c1-19(2)8-16(20-10-14-11-22-24(3)13-14)15-12-21-18(23-17(15)9-19)25-4-6-26-7-5-25/h11-13,16,20H,4-10H2,1-3H3
• InChIKey: GTDTZLUWBWWGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 7,7-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: 7,7-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.8818887
• LogD (pH = 7.4): 0.83674145
• Log P: 1.778522
• 摩尔折射率: 113.7171 cm^3
• 极化性: 38.778236 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: -3.79
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 4