{2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}methanol

• ChemBase编号: 680588
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(nc2c(c1c1c(CO)cccc1)CCCC2)N(C)C
• Canonical SMILES: OCc1ccccc1c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H21N3O/c1-20(2)17-18-15-10-6-5-9-14(15)16(19-17)13-8-4-3-7-12(13)11-21/h3-4,7-8,21H,5-6,9-11H2,1-2H3
• InChIKey: MDOKFICRJCNMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}methanol
• IUPAC传统名: {2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}methanol
• 别名: {2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.085447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4172
• LogD (pH = 7.4): 3.4283178
• Log P: 3.4284613
• 摩尔折射率: 85.7354 cm^3
• 极化性: 33.269333 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.77
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3