methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 467942
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nn2c(c1)CN(c1nc(N3CCC(CC3)O)ccn1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C17H22N6O3/c1-26-16(25)14-10-12-11-22(8-9-23(12)20-14)17-18-5-2-15(19-17)21-6-3-13(24)4-7-21/h2,5,10,13,24H,3-4,6-9,11H2,1H3
• InChIKey: DOKBXSKQHTZJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.17495519
• LogD (pH = 7.4): 0.844698
• Log P: 0.94726294
• 摩尔折射率: 108.6411 cm^3
• 极化性: 35.551994 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4