2-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 334900
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(CN(c3nc(cc(n3)C)C3CCC3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H21N5O/c1-11-7-14(12-3-2-4-12)19-16(18-11)20-9-13-8-17-21(5-6-22)15(13)10-20/h7-8,12,22H,2-6,9-10H2,1H3
• InChIKey: NJACYEFWWKDJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4111167
• LogD (pH = 7.4): 1.4565188
• Log P: 1.4571302
• 摩尔折射率: 96.5205 cm^3
• 极化性: 31.586845 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.77
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4