N-[2-(pyridin-3-yloxy)propyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 481635
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N6O/c1-12(25-15-6-5-8-19-11-15)10-21-18-20-9-7-16(22-18)17-13(2)23-24(4)14(17)3/h5-9,11-12H,10H2,1-4H3,(H,20,21,22)
• InChIKey: IVRIPZVOUOWCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(pyridin-3-yloxy)propyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.516358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7648882
• LogD (pH = 7.4): 1.8351347
• Log P: 1.836119
• 摩尔折射率: 109.085 cm^3
• 极化性: 37.625492 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.34
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6