3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl](methyl)amino}propan-1-ol

• ChemBase编号: 401258
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc2c(c1N(CCCO)C)CCCC2)N(C)C
• Canonical SMILES: OCCCN(c1nc(nc2c1CCCC2)N(C)C)C
• InChI: InChI=1S/C14H24N4O/c1-17(2)14-15-12-8-5-4-7-11(12)13(16-14)18(3)9-6-10-19/h19H,4-10H2,1-3H3
• InChIKey: NVRKTHIZEPCTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl](methyl)amino}propan-1-ol
• IUPAC传统名: 3-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl](methyl)amino}propan-1-ol
• 别名: 3-[[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl](methyl)amino]propan-1-ol

理论计算性质

JChem

• 摩尔折射率: 80.0551 cm^3
• 极化性: 28.966301 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.932603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69606096
• LogD (pH = 7.4): 2.0073156
• Log P: 2.2350945

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.43