3-({[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amino}methyl)-N-(pyrazin-2-yl)benzamide

• ChemBase编号: 587974
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cn(nc1)C)CN(Cc1cc(C(=O)Nc2nccnc2)ccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(C)C)Cc1cccc(c1)C(=O)Nc1nccnc1
• InChI: InChI=1S/C20H24N6O/c1-15(2)26(14-17-10-23-25(3)12-17)13-16-5-4-6-18(9-16)20(27)24-19-11-21-7-8-22-19/h4-12,15H,13-14H2,1-3H3,(H,22,24,27)
• InChIKey: PQQDLAUCPCDDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amino}methyl)-N-(pyrazin-2-yl)benzamide
• IUPAC传统名: 3-({isopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-N-(pyrazin-2-yl)benzamide
• 别名: 3-({isopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N-pyrazin-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.534307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19071385
• LogD (pH = 7.4): 1.5412726
• Log P: 2.0913563
• 摩尔折射率: 118.8173 cm^3
• 极化性: 40.036404 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7