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

• ChemBase编号: 638212
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1n2c(cc1CN(Cc1nccs1)C)CNCC2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H17N5S/c1-16(9-12-14-3-5-18-12)8-10-6-11-7-13-2-4-17(11)15-10/h3,5-6,13H,2,4,7-9H2,1H3
• InChIKey: IBHZJARWNSANHB-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0828414
• LogD (pH = 7.4): -0.24239168
• Log P: 0.18723188
• 摩尔折射率: 83.2864 cm^3
• 极化性: 27.800526 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.34
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4