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

• ChemBase编号: 774836
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(nc(c1)CN(CC)C)CCN(C(=O)c1cc3c(n(cn3)C)nc1)C2
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1cnc2c(c1)ncn2C)C
• InChI: InChI=1S/C18H23N7O/c1-4-22(2)10-14-8-15-11-24(5-6-25(15)21-14)18(26)13-7-16-17(19-9-13)23(3)12-20-16/h7-9,12H,4-6,10-11H2,1-3H3
• InChIKey: UJVGOZZEABNCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[(5-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• IUPAC传统名: ethyl(methyl)[(5-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]amine
• 别名: N-methyl-N-({5-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.730905
• LogD (pH = 7.4): -0.11466153
• Log P: 0.21144809
• 摩尔折射率: 110.7263 cm^3
• 极化性: 37.78023 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.71
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4