[4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)quinazolin-2-yl]methanol

• ChemBase编号: 767305
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(nc2c1cccc2)CO)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(CO)nc2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-20(11-17(12-22)6-8-23-9-7-17)16-13-4-2-3-5-14(13)18-15(10-21)19-16/h2-5,21-22H,6-12H2,1H3
• InChIKey: JEUXTMWHSNQQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)quinazolin-2-yl]methanol
• IUPAC传统名: [4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)quinazolin-2-yl]methanol
• 别名: (4-{[[2-(hydroxymethyl)quinazolin-4-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.553034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4531807
• LogD (pH = 7.4): 1.4846483
• Log P: 1.4850651
• 摩尔折射率: 89.3355 cm^3
• 极化性: 34.95553 Å^3
• 极化表面积: 78.71 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5