N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 838581
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c2c([nH]c1C)cc(c1c3c(nc(c1)NCCN(C)C)[nH]cc3)cn2
• Canonical SMILES: CN(CCNc1cc(c2cnc3c(c2)[nH]c(n3)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21N7/c1-11-22-15-8-12(10-21-18(15)23-11)14-9-16(19-6-7-25(2)3)24-17-13(14)4-5-20-17/h4-5,8-10H,6-7H2,1-3H3,(H2,19,20,24)(H,21,22,23)
• InChIKey: TVRCEBQAORZBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N,N-dimethyl-N'-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 11.0144
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6892447
• LogD (pH = 7.4): 0.05484123
• Log P: 1.471558
• 摩尔折射率: 101.3699 cm^3
• 极化性: 39.5274 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5