1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol

• ChemBase编号: 574397
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(nc(c(c1)C)CC)NCC(COc1ccc(cc1)OC)O
• Canonical SMILES: CCc1nc(NCC(COc2ccc(cc2)OC)O)ncc1C
• InChI: InChI=1S/C17H23N3O3/c1-4-16-12(2)9-18-17(20-16)19-10-13(21)11-23-15-7-5-14(22-3)6-8-15/h5-9,13,21H,4,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: PJXPMPBLHCDFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol
• 别名: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.04334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3898268
• LogD (pH = 7.4): 2.402506
• Log P: 2.4026704
• 摩尔折射率: 90.0996 cm^3
• 极化性: 33.987713 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.89
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 8