4-(3,6-dimethylpyrazin-2-yl)-2-(morpholin-4-ylmethyl)phenol

• ChemBase编号: 671426
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CCOCC2)c(cc1)O
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CN1CCOCC1)O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-10-18-13(2)17(19-12)14-3-4-16(21)15(9-14)11-20-5-7-22-8-6-20/h3-4,9-10,21H,5-8,11H2,1-2H3
• InChIKey: POVFCMFSMINGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-(morpholin-4-ylmethyl)phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-(morpholin-4-ylmethyl)phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-(4-morpholinylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.311488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52963877
• LogD (pH = 7.4): 0.91032
• Log P: 0.9318646
• 摩尔折射率: 85.2895 cm^3
• 极化性: 34.320007 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.06
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3