N-[2-(2-chlorophenoxy)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 545703
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCOc1c(Cl)cccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCCOc1ccccc1Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-12-13(11-23(2)22-12)15-7-8-19-17(21-15)20-9-10-24-16-6-4-3-5-14(16)18/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: IANPZMRGDVNYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(2-chlorophenoxy)ethyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.622285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0393126
• LogD (pH = 7.4): 3.0416696
• Log P: 3.0417
• 摩尔折射率: 106.4782 cm^3
• 极化性: 36.80205 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.53
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6