2-(4-methyl-6-{[(2-methyloxolan-2-yl)methyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 650665
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)C)NCC1(OCCC1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCC2(C)CCCO2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O2/c1-12-10-15(18-11-17(2)8-5-9-22-17)20-16(19-12)13-6-3-4-7-14(13)21/h3-4,6-7,10,21H,5,8-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: MYQBVAMTTSWFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[(2-methyloxolan-2-yl)methyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[(2-methyloxolan-2-yl)methyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[(2-methyltetrahydrofuran-2-yl)methyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.356511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6181378
• LogD (pH = 7.4): 2.6039407
• Log P: 2.7910514
• 摩尔折射率: 98.106 cm^3
• 极化性: 33.33138 Å^3
• 极化表面积: 67.27 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.06
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4