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

• ChemBase编号: 692193
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CN(Cc1noc3c1CCCC3)C)CCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1nn2c(c1)CN(CC2)c1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-25(15-20-19-4-2-3-5-21(19)28-24-20)13-16-12-18-14-26(10-11-27(18)23-16)17-6-8-22-9-7-17/h6-9,12H,2-5,10-11,13-15H2,1H3
• InChIKey: DCEBAFOSPTXVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(pyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9621343
• LogD (pH = 7.4): 1.347948
• Log P: 2.1741335
• 摩尔折射率: 120.8208 cm^3
• 极化性: 40.786846 Å^3
• 极化表面积: 63.22 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: 1.45
• LOG S: -2.19
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5