2-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 660647
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2cnc(nc2)c2ccccc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c22-19(28)18-7-4-8-23-21(18)27-11-9-26(10-12-27)15-16-13-24-20(25-14-16)17-5-2-1-3-6-17/h1-8,13-14H,9-12,15H2,(H2,22,28)
• InChIKey: UYXSPAWVUPIFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(2-phenylpyrimidin-5-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97069544
• LogD (pH = 7.4): 2.221526
• Log P: 2.3239298
• 摩尔折射率: 120.4597 cm^3
• 极化性: 41.486897 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5