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

• ChemBase编号: 715532
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1n2c(cc1CN(Cc1cscc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1cscc1
• InChI: InChI=1S/C13H18N4S/c1-16(8-11-2-5-18-10-11)9-12-6-13-7-14-3-4-17(13)15-12/h2,5-6,10,14H,3-4,7-9H2,1H3
• InChIKey: ZMLKLMGFCWNFII-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})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.044144
• LogD (pH = 7.4): 0.73322403
• Log P: 1.2357146
• 摩尔折射率: 85.8568 cm^3
• 极化性: 28.662376 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.64
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4