methyl({5-[(2R)-oxolane-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 579194
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(C(=O)[C@@H]1OCCC1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C17H23N5O2S/c1-20(12-16-18-4-8-25-16)10-13-9-14-11-21(5-6-22(14)19-13)17(23)15-3-2-7-24-15/h4,8-9,15H,2-3,5-7,10-12H2,1H3/t15-/m1/s1
• InChIKey: PZIFNUZXLMVFIR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-[(2R)-oxolane-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({5-[(2R)-oxolane-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-{5-[(2R)-tetrahydro-2-furanylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.880932
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04630677
• LogD (pH = 7.4): 0.23772784
• Log P: 0.24080637
• 摩尔折射率: 106.592 cm^3
• 极化性: 36.77836 Å^3
• 极化表面积: 63.49 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: 0
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5