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

• ChemBase编号: 599508
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(CC(C)C)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: CC(CN(Cc1nn2c(c1)CN(CC2)C(=O)c1cnn2c1CCCC2)C)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)12-23(3)13-16-10-17-14-24(8-9-25(17)22-16)20(27)18-11-21-26-7-5-4-6-19(18)26/h10-11,15H,4-9,12-14H2,1-3H3
• InChIKey: WDNJNLQLUFNGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-methylpropyl)[(5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• IUPAC传统名: methyl(2-methylpropyl)[(5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• 别名: N,2-dimethyl-N-{[5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9131077
• LogD (pH = 7.4): 0.851773
• Log P: 1.560199
• 摩尔折射率: 129.5655 cm^3
• 极化性: 40.22678 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5