2-methyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidine

• ChemBase编号: 661388
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(nc(n2c1cccc2)C)CN1Cc2n(nc(c2)CN2C(CCC2)C)CC1
• Canonical SMILES: CC1CCCN1Cc1nn2c(c1)CN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H28N6/c1-16-6-5-8-25(16)13-18-12-19-14-24(10-11-27(19)23-18)15-20-21-7-3-4-9-26(21)17(2)22-20/h3-4,7,9,12,16H,5-6,8,10-11,13-15H2,1-2H3
• InChIKey: DWLMEWBXYZBFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidine
• IUPAC传统名: 2-methyl-1-{[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrrolidine
• 别名: 5-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2-[(2-methyl-1-pyrrolidinyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5949667
• LogD (pH = 7.4): 0.30014223
• Log P: 1.3033895
• 摩尔折射率: 120.2027 cm^3
• 极化性: 42.058155 Å^3
• 极化表面积: 41.6 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.54
• 极化表面积: 41.6 Å^2
• 可自由旋转的化学键: 4