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

• ChemBase编号: 576603
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)Nc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-22(2)18-20-15-11-7-6-10-14(15)17(21-18)19-16(12-23)13-8-4-3-5-9-13/h3-5,8-9,16,23H,6-7,10-12H2,1-2H3,(H,19,20,21)/t16-/m0/s1
• InChIKey: VDQDMSVSGXAIAE-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7819091
• LogD (pH = 7.4): 3.0941575
• Log P: 3.3241093
• 摩尔折射率: 95.2377 cm^3
• 极化性: 34.869713 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5