4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 698624
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(N2CCN(c3cc(nc(c3)C)C)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C18H26N6O/c1-12(2)25-17-11-16(21-18(19)22-17)24-7-5-23(6-8-24)15-9-13(3)20-14(4)10-15/h9-12H,5-8H2,1-4H3,(H2,19,21,22)
• InChIKey: OZBOWEOVTPWJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-6-isopropoxypyrimidin-2-amine
• 别名: 4-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-6-isopropoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.343063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57504857
• LogD (pH = 7.4): 0.8818725
• Log P: 2.595574
• 摩尔折射率: 101.6296 cm^3
• 极化性: 37.0214 Å^3
• 极化表面积: 80.4 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.54
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4