3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 563802
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2cc(C)c([nH]c2=O)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H23N5O/c1-11-9-15(18(24)21-12(11)2)14-10-16(19-7-8-23(3)4)22-17-13(14)5-6-20-17/h5-6,9-10H,7-8H2,1-4H3,(H,21,24)(H2,19,20,22)
• InChIKey: DUKCVWBEBDXMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.660254
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6368132
• LogD (pH = 7.4): 0.052806094
• Log P: 1.4648155
• 摩尔折射率: 100.0071 cm^3
• 极化性: 36.9661 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5