(1-{[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 529353
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(N2Cc3n(nc(c3)CN3CC(CO)CCC3)CC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2n(n1)CCN(C2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C22H32N6O/c1-16-10-21(18-5-2-6-18)24-22(23-16)27-8-9-28-20(14-27)11-19(25-28)13-26-7-3-4-17(12-26)15-29/h10-11,17-18,29H,2-9,12-15H2,1H3
• InChIKey: PHHYRXJVILSBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[5-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18164907
• LogD (pH = 7.4): 1.7951516
• Log P: 2.0675657
• 摩尔折射率: 126.1686 cm^3
• 极化性: 43.423195 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 1.78
• LOG S: -2.6
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5