methyl({[5-(9H-purin-6-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 651511
• 分子式: C17H19N9S
• 平均质量: 381.45806
• 单一同位素质量: 381.14841265
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(c1c3c([nH]cn3)ncn1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H19N9S/c1-24(9-14-18-2-5-27-14)7-12-6-13-8-25(3-4-26(13)23-12)17-15-16(20-10-19-15)21-11-22-17/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,19,20,21,22)
• InChIKey: ORVUVNPTYTYJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(9H-purin-6-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(9H-purin-6-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(9H-purin-6-yl)-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: 9.838296
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48808175
• LogD (pH = 7.4): 0.7749557
• Log P: 0.7860674
• 摩尔折射率: 114.9205 cm^3
• 极化性: 38.905777 Å^3
• 极化表面积: 91.65 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.09
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5