2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 688139
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H25N5O2/c1-11-17(13(3)25)12(2)24(22-11)10-16(26)23-8-14-7-20-18(19(4,5)6)21-15(14)9-23/h7H,8-10H2,1-6H3
• InChIKey: BYUSGGJRKKFYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 1-{1-[2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3470811
• LogD (pH = 7.4): 1.3476324
• Log P: 1.3476394
• 摩尔折射率: 110.4417 cm^3
• 极化性: 37.356964 Å^3
• 极化表面积: 80.98 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: 0
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4