4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 633493
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(cc(nc1N)N1CCC(c2n(ccn2)CCCC)CC1)N1CCCC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C20H31N7/c1-2-3-9-27-14-8-22-19(27)16-6-12-26(13-7-16)18-15-17(23-20(21)24-18)25-10-4-5-11-25/h8,14-16H,2-7,9-13H2,1H3,(H2,21,23,24)
• InChIKey: JUMFVNVUIYISOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.030357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2838616
• LogD (pH = 7.4): 3.2835333
• Log P: 3.5322678
• 摩尔折射率: 112.3559 cm^3
• 极化性: 40.68262 Å^3
• 极化表面积: 76.1 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6