2-[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 520439
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(nc(cc1N(CCO)C)C)c1ccccc1
• Canonical SMILES: OCCN(c1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C14H17N3O/c1-11-10-13(17(2)8-9-18)16-14(15-11)12-6-4-3-5-7-12/h3-7,10,18H,8-9H2,1-2H3
• InChIKey: QCHKNSYQBLBYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]ethanol
• 别名: 2-[methyl(6-methyl-2-phenylpyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9667358
• LogD (pH = 7.4): 2.709339
• Log P: 2.7356246
• 摩尔折射率: 83.7593 cm^3
• 极化性: 27.861763 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.07
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4