methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 533623
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nn2c(c1)CN(c1nc(N3CC(CC3)O)ccn1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C16H20N6O3/c1-25-15(24)13-8-11-9-21(6-7-22(11)19-13)16-17-4-2-14(18-16)20-5-3-12(23)10-20/h2,4,8,12,23H,3,5-7,9-10H2,1H3
• InChIKey: XVCJVNJAANOVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[4-(3-hydroxypyrrolidin-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: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22285776
• LogD (pH = 7.4): 0.7893365
• Log P: 0.88730323
• 摩尔折射率: 103.7757 cm^3
• 极化性: 33.724087 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: 0.97
• LOG S: -2.54
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4