4-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase编号: 554135
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(CC1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC1CCN(CC1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-14(2)21-19(20)22-18(13)23-10-8-15(9-11-23)12-25-17-6-4-16(24-3)5-7-17/h4-7,15H,8-12H2,1-3H3,(H2,20,21,22)
• InChIKey: YJTRDXOKJDQOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-methoxyphenoxymethyl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• 别名: 4-{4-[(4-methoxyphenoxy)methyl]piperidin-1-yl}-5,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.805986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4207354
• LogD (pH = 7.4): 2.6745782
• Log P: 3.2020292
• 摩尔折射率: 101.0089 cm^3
• 极化性: 37.451366 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.33
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5