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

• ChemBase编号: 328118
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(Cc2cnc(c3c(OC)cccc3)nc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C17H21N3O3/c1-22-16-5-3-2-4-15(16)17-18-8-13(9-19-17)10-20-6-7-23-12-14(20)11-21/h2-5,8-9,14,21H,6-7,10-12H2,1H3
• InChIKey: KHUJMLHRCKJSER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5135464
• LogD (pH = 7.4): 1.1889199
• Log P: 1.210133
• 摩尔折射率: 98.1763 cm^3
• 极化性: 34.489914 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.44
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5