4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 450636
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N6O2/c18-16-19-14-4-2-1-3-13(14)15(20-16)21-5-7-22(8-6-21)17(24)23-9-11-25-12-10-23/h1-12H2,(H2,18,19,20)
• InChIKey: JYPYPEPFBFZRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.690954
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77999187
• LogD (pH = 7.4): 0.54251987
• Log P: 0.8975871
• 摩尔折射率: 97.0351 cm^3
• 极化性: 35.505413 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 1