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

• ChemBase编号: 415356
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: n12c(cc(n1)CN(CCc1c(ncs1)C)C)CN(Cc1ncc[nH]1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ncc[nH]1)CCc1scnc1C
• InChI: InChI=1S/C18H25N7S/c1-14-17(26-13-21-14)3-6-23(2)10-15-9-16-11-24(7-8-25(16)22-15)12-18-19-4-5-20-18/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: BZWVIGSUTUMOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2316148
• LogD (pH = 7.4): 0.34435365
• Log P: 0.72875375
• 摩尔折射率: 115.3895 cm^3
• 极化性: 39.568462 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 7