6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 436374
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(ncc(c1C)C(NC(=O)c1nc(ccc1)C)C)c1ccncc1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C19H19N5O/c1-12-5-4-6-17(22-12)19(25)24-14(3)16-11-21-18(23-13(16)2)15-7-9-20-10-8-15/h4-11,14H,1-3H3,(H,24,25)
• InChIKey: HQMOGXZNIQJCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-2-carboxamide
• 别名: 6-methyl-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.671865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8658701
• LogD (pH = 7.4): 1.8686562
• Log P: 1.8686918
• 摩尔折射率: 105.6371 cm^3
• 极化性: 36.659973 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.08
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4