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

• ChemBase编号: 619978
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(Nc1nccnc1)c1cc(CN(C(Cc2ncccc2)C)C)ccc1
• Canonical SMILES: CC(N(Cc1cccc(c1)C(=O)Nc1nccnc1)C)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16(12-19-8-3-4-9-23-19)26(2)15-17-6-5-7-18(13-17)21(27)25-20-14-22-10-11-24-20/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,25,27)
• InChIKey: JBIMVHBPAHQBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)-N-(pyrazin-2-yl)benzamide
• IUPAC传统名: 3-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)-N-(pyrazin-2-yl)benzamide
• 别名: 3-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}-N-pyrazin-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.534503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57508594
• LogD (pH = 7.4): 1.1551783
• Log P: 2.4075005
• 摩尔折射率: 107.1856 cm^3
• 极化性: 40.499264 Å^3
• 极化表面积: 71.01 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: 2.06
• LOG S: -2.29
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7