2-{[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 593036
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c12nc(nc(c1cnn2C)NCCNc1[nH]c(=O)cc(n1)C)C1CCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N8O/c1-11-9-14(27)23-18(22-11)20-8-7-19-16-13-10-21-26(2)17(13)25-15(24-16)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,19,24,25)(H2,20,22,23,27)
• InChIKey: MKNBJWPKLAOADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amino}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]amino}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}amino)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.1019335
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.023144
• LogD (pH = 7.4): 2.0326104
• Log P: 2.0406828
• 摩尔折射率: 116.4121 cm^3
• 极化性: 38.507683 Å^3
• 极化表面积: 109.12 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: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.8
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6