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

• ChemBase编号: 394922
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(onc2C)nc(cc1C(=O)N1Cc2n(nc(c2)CN(CC)C)CC1)C
• Canonical SMILES: CCN(Cc1cc2n(n1)CCN(C2)C(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C19H24N6O2/c1-5-23(4)10-14-9-15-11-24(6-7-25(15)21-14)19(26)16-8-12(2)20-18-17(16)13(3)22-27-18/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: SRGXMRYFNDUFJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5942427
• LogD (pH = 7.4): 0.021573292
• Log P: 0.34767747
• 摩尔折射率: 113.8718 cm^3
• 极化性: 38.742252 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.73
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4