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

• ChemBase编号: 619580
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc2c(c(c1)Cl)cc[nH]2
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16ClN5O/c1-9-7-10(2)21(15(22)19-9)6-5-17-13-8-12(16)11-3-4-18-14(11)20-13/h3-4,7-8H,5-6H2,1-2H3,(H2,17,18,20)
• InChIKey: JDMMSIIELVSRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6782702
• LogD (pH = 7.4): 1.7558795
• Log P: 1.7569703
• 摩尔折射率: 88.5544 cm^3
• 极化性: 32.705544 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4