5-ethyl-4-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 597494
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(nc(ncc1CC)N)N1CC(N2CCCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(C1)N1CCCC1)N
• InChI: InChI=1S/C14H23N5/c1-2-11-9-16-14(15)17-13(11)19-8-5-12(10-19)18-6-3-4-7-18/h9,12H,2-8,10H2,1H3,(H2,15,16,17)
• InChIKey: KCAGJVJPHMDVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[3-(pyrrolidin-1-yl)pyrrolidin-1-yl]pyrimidin-2-amine
• 别名: 4-(1,3'-bipyrrolidin-1'-yl)-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.560629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1653419
• LogD (pH = 7.4): 0.28296727
• Log P: 1.9327308
• 摩尔折射率: 79.8797 cm^3
• 极化性: 29.219309 Å^3
• 极化表面积: 58.28 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: 1.65
• LOG S: -1.78
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3