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

• ChemBase编号: 380916
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n2c(cc1CN(C(c1ncccc1)COC)C)CNCC2
• Canonical SMILES: COCC(c1ccccn1)N(Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H23N5O/c1-20(16(12-22-2)15-5-3-4-6-18-15)11-13-9-14-10-17-7-8-21(14)19-13/h3-6,9,16-17H,7-8,10-12H2,1-2H3
• InChIKey: WARHIEVZEZRXOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8636844
• LogD (pH = 7.4): 0.05276946
• Log P: 0.4840529
• 摩尔折射率: 96.8607 cm^3
• 极化性: 33.48982 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: 0.52
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6