N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide

• ChemBase编号: 3516
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1cncc(c1)c1nc(ncc1)Nc1cc(ccc1C)NC(=O)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
• InChIKey: YWQVBESSYLICRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
• 别名: N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

登记号

• PubChem SID: 46505112; 160966955
• PubChem CID: 4327

理论计算性质

JChem

• Acid pKa: 12.008085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3454108
• LogD (pH = 7.4): 3.371137
• Log P: 3.3714843
• 摩尔折射率: 112.1796 cm^3
• 极化性: 42.80961 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -4.64
• 溶解度: 8.73e-03 g/l

详细说明

DrugBank - DB03878

Drug information: experimental