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

• ChemBase编号: 614378
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc(n2c1cccc2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-14-21-17(18-6-4-5-7-25(14)18)13-24-8-9-26-16(12-24)10-15(22-26)11-20-19(27)23(2)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,20,27)
• InChIKey: JUATVVQJSOKUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1719131
• LogD (pH = 7.4): -0.86393285
• Log P: -0.40195808
• 摩尔折射率: 116.0875 cm^3
• 极化性: 39.909122 Å^3
• 极化表面积: 70.7 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: 1
• Log P: -0.63
• LOG S: -2.65
• 极化表面积: 70.7 Å^2
• 可自由旋转的化学键: 4