(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 404518
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(Cc2cnc(nc2)c2c(C)cccc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-2-3-5-16(13)17-18-8-14(9-19-17)10-20-6-7-22-12-15(20)11-21/h2-5,8-9,15,21H,6-7,10-12H2,1H3
• InChIKey: PJFQELFCIHBNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.193787
• LogD (pH = 7.4): 1.8838602
• Log P: 1.906024
• 摩尔折射率: 96.7543 cm^3
• 极化性: 33.73468 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.95
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4