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

• ChemBase编号: 849032
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)C)cc1)NCCN(C)C
• Canonical SMILES: CN(CCNc1cc(c2ccc(cn2)C(=O)C)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H21N5O/c1-12(24)13-4-5-16(21-11-13)15-10-17(19-8-9-23(2)3)22-18-14(15)6-7-20-18/h4-7,10-11H,8-9H2,1-3H3,(H2,19,20,22)
• InChIKey: HQNRDSIXGWBWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4194298
• LogD (pH = 7.4): 0.27140614
• Log P: 1.6807284
• 摩尔折射率: 96.4767 cm^3
• 极化性: 37.82974 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.87
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6