6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 612714
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: n1n2c(cc1CN1Cc3c(CC1)nccc3)CNCC2
• Canonical SMILES: c1cnc2c(c1)CN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N5/c1-2-12-10-19(6-3-15(12)17-4-1)11-13-8-14-9-16-5-7-20(14)18-13/h1-2,4,8,16H,3,5-7,9-11H2
• InChIKey: OOAQTZANEJCMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: 0.57

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4012845
• LogD (pH = 7.4): -0.30309504
• Log P: 0.30731216
• 摩尔折射率: 89.3259 cm^3
• 极化性: 30.150358 Å^3
• 极化表面积: 45.98 Å^2