4-[4-(2-propoxyethyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 835961
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(cc(nc1N)N1CCN(CC1)CCOCCC)N1CCCC1
• Canonical SMILES: CCCOCCN1CCN(CC1)c1nc(N)nc(c1)N1CCCC1
• InChI: InChI=1S/C17H30N6O/c1-2-12-24-13-11-21-7-9-23(10-8-21)16-14-15(19-17(18)20-16)22-5-3-4-6-22/h14H,2-13H2,1H3,(H2,18,19,20)
• InChIKey: VVZJYAPHCXDSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-propoxyethyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-propoxyethyl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(2-propoxyethyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38008186
• LogD (pH = 7.4): 2.0914347
• Log P: 2.3898702
• 摩尔折射率: 100.7601 cm^3
• 极化性: 36.65526 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.72
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 7