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

• ChemBase编号: 724189
• 分子式: C14H15ClN6O
• 平均质量: 318.7615
• 单一同位素质量: 318.09958681
• SMILES: [nH]1c(nc(cc1=O)C)NCCNc1nc2c(c(c1)Cl)cc[nH]2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15ClN6O/c1-8-6-12(22)21-14(19-8)18-5-4-16-11-7-10(15)9-2-3-17-13(9)20-11/h2-3,6-7H,4-5H2,1H3,(H2,16,17,20)(H2,18,19,21,22)
• InChIKey: CHCQVDCXAHBTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.852043
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3905979
• LogD (pH = 7.4): 1.4020476
• Log P: 1.4157721
• 摩尔折射率: 87.0255 cm^3
• 极化性: 32.020283 Å^3
• 极化表面积: 94.2 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: 4
• Log P: 1.74
• LOG S: -3.01
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5