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

• ChemBase编号: 534926
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(c2c3c(nc(n2)CCC)n(nc3)C)CC1
• Canonical SMILES: CCCc1nc(N2CCN(CC2)c2cc(=O)[nH]c(n2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N9O/c1-3-4-12-20-15-11(10-19-24(15)2)16(21-12)26-7-5-25(6-8-26)13-9-14(27)23-17(18)22-13/h9-10H,3-8H2,1-2H3,(H3,18,22,23,27)
• InChIKey: WEGWDPGWOLRFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.053512
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6965971
• LogD (pH = 7.4): 1.7426502
• Log P: 1.7522966
• 摩尔折射率: 123.7162 cm^3
• 极化性: 37.82289 Å^3
• 极化表面积: 117.56 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.57
• 极化表面积: 121.85 Å^2
• 可自由旋转的化学键: 4