4-[2-(benzyloxy)phenyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 862026
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c1(nc(nc(c1)C)N)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: Cc1nc(N)nc(c1)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C18H17N3O/c1-13-11-16(21-18(19)20-13)15-9-5-6-10-17(15)22-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,19,20,21)
• InChIKey: GNALBGJSJUVEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)phenyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[2-(benzyloxy)phenyl]-6-methylpyrimidin-2-amine
• 别名: 4-[2-(benzyloxy)phenyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.657915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5959585
• LogD (pH = 7.4): 3.6303856
• Log P: 3.6308432
• 摩尔折射率: 87.8002 cm^3
• 极化性: 34.554646 Å^3
• 极化表面积: 61.03 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: 3.53
• LOG S: -4.34
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 4