1-{[5-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 679138
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)N(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(24(2)3)18-8-6-17(7-9-18)14-26-10-11-27-20(15-26)12-19(23-27)13-22-21(28)25(4)5/h6-9,12,16H,10-11,13-15H2,1-5H3,(H,22,28)
• InChIKey: VEOHHCOJVLYBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-({4-[1-(dimethylamino)ethyl]phenyl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-[(5-{4-[1-(dimethylamino)ethyl]benzyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.853714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5098612
• LogD (pH = 7.4): -0.6445189
• Log P: 1.3133173
• 摩尔折射率: 124.8518 cm^3
• 极化性: 43.4041 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.61
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6