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

• ChemBase编号: 724062
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c12c(c(nc(n2)C)NC2CCN(c3nc([nH]c(=O)c3)N)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NC2CCN(CC2)c2nc(N)[nH]c(=O)c2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H23N9O/c1-9-14-15(19-10(2)20-16(14)25(3)24-9)21-11-4-6-26(7-5-11)12-8-13(27)23-17(18)22-12/h8,11H,4-7H2,1-3H3,(H,19,20,21)(H3,18,22,23,27)
• InChIKey: MAWIGVASXIUKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[4-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-[4-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-piperidinyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.053711
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.36621645
• LogD (pH = 7.4): 0.43478176
• Log P: 0.44484517
• 摩尔折射率: 124.246 cm^3
• 极化性: 37.745964 Å^3
• 极化表面积: 126.35 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: 3
• Log P: 0.09
• LOG S: -3.28
• 极化表面积: 130.64 Å^2
• 可自由旋转的化学键: 3