N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 490687
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(n(ccn1)C)C(Nc1nc2[nH]ccc2cc1)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H19N5/c1-10(2)13(15-17-8-9-20(15)3)18-12-5-4-11-6-7-16-14(11)19-12/h4-10,13H,1-3H3,(H2,16,18,19)
• InChIKey: VQYDALPTRSNWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.499042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5585382
• LogD (pH = 7.4): 2.6157537
• Log P: 2.6481383
• 摩尔折射率: 80.7281 cm^3
• 极化性: 30.64759 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.81
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4