1-{2-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 859069
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(nc(c1)CNc1c3c(nc(cc3C)C)ncn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H23N7O/c1-12-7-13(2)23-19-17(12)18(21-11-22-19)20-9-15-8-16-10-25(14(3)27)5-4-6-26(16)24-15/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21,22,23)
• InChIKey: OKZUXTYTOBOMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.301641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44480705
• LogD (pH = 7.4): 0.45482472
• Log P: 0.45495397
• 摩尔折射率: 116.938 cm^3
• 极化性: 38.923393 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.22
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3