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

• ChemBase编号: 696332
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(Nc2c3c(nc(n2)C(C)C)n(nc3)C)CC1
• Canonical SMILES: CC(c1nc(NC2CCN(CC2)c2cc(=O)[nH]c(n2)N)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H25N9O/c1-10(2)15-24-16(12-9-20-26(3)17(12)25-15)21-11-4-6-27(7-5-11)13-8-14(28)23-18(19)22-13/h8-11H,4-7H2,1-3H3,(H,21,24,25)(H3,19,22,23,28)
• InChIKey: GRXABBVRBSGJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[1-methyl-6-(propan-2-yl)-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-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)piperidin-1-yl]-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(6-isopropyl-1-methyl-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): 1.351322
• LogD (pH = 7.4): 1.4196881
• Log P: 1.4297488
• 摩尔折射率: 128.8559 cm^3
• 极化性: 39.656887 Å^3
• 极化表面积: 126.35 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: 3
• Log P: 0.51
• LOG S: -2.43
• 极化表面积: 130.64 Å^2
• 可自由旋转的化学键: 4