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

• ChemBase编号: 786824
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(cc1)C)NC1CCCC1
• Canonical SMILES: Cc1ccc(nn1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H19N5/c1-11-6-7-15(22-21-11)14-10-16(19-12-4-2-3-5-12)20-17-13(14)8-9-18-17/h6-10,12H,2-5H2,1H3,(H2,18,19,20)
• InChIKey: JVQBSTDNJZWWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.816346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5217915
• LogD (pH = 7.4): 2.609491
• Log P: 2.6107385
• 摩尔折射率: 88.9228 cm^3
• 极化性: 34.564293 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.32
• LOG S: -3.32
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3