2-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 562774
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n[nH]c2c1c(ncn2)N)c1c(C(=O)N(C(C)C)C(C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1n[nH]c2c1c(N)ncn2
• InChI: InChI=1S/C19H24N6O2/c1-10(2)25(11(3)4)19(26)14-12(7-6-8-13(14)27-5)16-15-17(20)21-9-22-18(15)24-23-16/h6-11H,1-5H3,(H3,20,21,22,23,24)
• InChIKey: DEFMORANCGGHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 9.448766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0803294
• LogD (pH = 7.4): 1.8863207
• Log P: 2.2259538
• 摩尔折射率: 106.1379 cm^3
• 极化性: 40.68417 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 5