1-methyl-4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-5-amine

• ChemBase编号: 573054
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c(n(nc1)C)N)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: Cn1ncc(c1N)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H17N7/c1-24-16(18)14(10-22-24)13-8-15(23-17-12(13)5-7-20-17)21-9-11-4-2-3-6-19-11/h2-8,10H,9,18H2,1H3,(H2,20,21,23)
• InChIKey: IMZHDXYNIIUTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-5-amine
• IUPAC传统名: 2-methyl-4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazol-3-amine
• 别名: 4-(5-amino-1-methyl-1H-pyrazol-4-yl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.986808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.957784
• LogD (pH = 7.4): 1.2083687
• Log P: 1.2127562
• 摩尔折射率: 105.3743 cm^3
• 极化性: 36.314686 Å^3
• 极化表面积: 97.44 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: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -0.89
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 4