6-{[5-(3-methoxypyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 590486
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)nccc3)CCN(c1c(nccn1)OC)C2
• Canonical SMILES: COc1nccnc1N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C20H23N7O/c1-28-20-19(22-6-7-23-20)26-9-10-27-17(14-26)11-16(24-27)13-25-8-4-18-15(12-25)3-2-5-21-18/h2-3,5-7,11H,4,8-10,12-14H2,1H3
• InChIKey: IMNWNPKOKZDEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(3-methoxypyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{[5-(3-methoxypyrazin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[5-(3-methoxy-2-pyrazinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.49236724
• LogD (pH = 7.4): 0.9812069
• Log P: 1.1773793
• 摩尔折射率: 117.8955 cm^3
• 极化性: 40.09871 Å^3
• 极化表面积: 72.2 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: 0.69
• LOG S: -0.23
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4