N-cyclopentyl-4-(3-methylpyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 534782
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(c2c(nc(c1)NC1CCCC1)[nH]cc2)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4/c1-12-11-19-8-6-14(12)16-10-17(21-13-4-2-3-5-13)22-18-15(16)7-9-20-18/h6-11,13H,2-5H2,1H3,(H2,20,21,22)
• InChIKey: QQXIORGPGNQBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(3-methylpyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-(3-methylpyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(3-methylpyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.041878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.865917
• LogD (pH = 7.4): 3.5669904
• Log P: 3.5867093
• 摩尔折射率: 89.8812 cm^3
• 极化性: 35.47624 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.55
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3