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

• ChemBase编号: 316622
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: N1(Cc2cnc(c3sccc3)nc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c18-9-12-10-19-4-3-17(12)8-11-6-15-14(16-7-11)13-2-1-5-20-13/h1-2,5-7,12,18H,3-4,8-10H2
• InChIKey: FBMAIQGRDRUCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[2-(2-thienyl)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): 0.3638107
• LogD (pH = 7.4): 1.0254902
• Log P: 1.0458479
• 摩尔折射率: 88.603 cm^3
• 极化性: 30.651072 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: 0.98
• LOG S: -1.15
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4