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

• ChemBase编号: 361397
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(C(=O)c1cnccc1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-22(13-17-20-5-8-26-17)11-15-9-16-12-23(6-7-24(16)21-15)18(25)14-3-2-4-19-10-14/h2-5,8-10H,6-7,11-13H2,1H3
• InChIKey: ZEFGBQLJSMOZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyridine-3-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-(pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(3-pyridinylcarbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23427384
• LogD (pH = 7.4): 0.43053553
• Log P: 0.43367618
• 摩尔折射率: 111.3659 cm^3
• 极化性: 37.903603 Å^3
• 极化表面积: 67.15 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: -0.24
• LOG S: -2.99
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5