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

• ChemBase编号: 480271
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(c1nnc(cc1)C)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C17H21N7S/c1-13-3-4-16(20-19-13)23-6-7-24-15(11-23)9-14(21-24)10-22(2)12-17-18-5-8-25-17/h3-5,8-9H,6-7,10-12H2,1-2H3
• InChIKey: CAKLMTMTHPRSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(6-methylpyridazin-3-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-(6-methylpyridazin-3-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(6-methyl-3-pyridazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7661211
• LogD (pH = 7.4): 0.986327
• Log P: 0.9897854
• 摩尔折射率: 111.691 cm^3
• 极化性: 36.999664 Å^3
• 极化表面积: 62.97 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: 0.64
• LOG S: -1.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5