4-[4-(pyridin-3-yl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 623221
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n1c(cc(nc1N)N1CCN(CC1)c1cnccc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H23N7/c18-17-20-15(23-6-1-2-7-23)12-16(21-17)24-10-8-22(9-11-24)14-4-3-5-19-13-14/h3-5,12-13H,1-2,6-11H2,(H2,18,20,21)
• InChIKey: KGXNZYRHODKRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-yl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(pyridin-3-yl)piperazin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(3-pyridinyl)-1-piperazinyl]-6-(1-pyrrolidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.026651
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6684109
• LogD (pH = 7.4): 2.1193402
• Log P: 2.2309632
• 摩尔折射率: 98.7856 cm^3
• 极化性: 35.063625 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.07
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3