1-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 693069
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc(nc2c1cccc2)CO)NCC1(O)CCCCC1
• Canonical SMILES: OCc1nc(NCC2(O)CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C16H21N3O2/c20-10-14-18-13-7-3-2-6-12(13)15(19-14)17-11-16(21)8-4-1-5-9-16/h2-3,6-7,20-21H,1,4-5,8-11H2,(H,17,18,19)
• InChIKey: OHVMBTAINIQJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[2-(hydroxymethyl)quinazolin-4-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.508847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0956314
• LogD (pH = 7.4): 2.132467
• Log P: 2.1329577
• 摩尔折射率: 82.8305 cm^3
• 极化性: 32.424232 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4