N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 655233
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-9-7-17(14-25)15-26-10-8-21-19(26)18-12-23-20(24-13-18)22-11-16-5-3-2-4-6-16/h2-6,8,10,12-13,17H,7,9,11,14-15H2,1H3,(H,22,23,24)
• InChIKey: JXDPSUYHKHVEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N-benzyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.425693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5806935
• LogD (pH = 7.4): -0.10330332
• Log P: 2.1401439
• 摩尔折射率: 115.9971 cm^3
• 极化性: 39.97626 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6