6-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 847365
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1Cc2c(CC1)nccc2
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)c1ccccc1)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C21H19N5/c1-15-12-20-23-19(16-6-3-2-4-7-16)13-21(26(20)24-15)25-11-9-18-17(14-25)8-5-10-22-18/h2-8,10,12-13H,9,11,14H2,1H3
• InChIKey: UHWSJVGKNHMHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.429517
• LogD (pH = 7.4): 3.5887668
• Log P: 3.591266
• 摩尔折射率: 111.9987 cm^3
• 极化性: 39.68087 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.04
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 2