2-methyl-N-[6-methyl-5-(pyrimidin-5-yl)pyridin-2-yl]propanamide

• ChemBase编号: 491564
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: n1c(NC(=O)C(C)C)ccc(c1C)c1cncnc1
• Canonical SMILES: CC(C(=O)Nc1ccc(c(n1)C)c1cncnc1)C
• InChI: InChI=1S/C14H16N4O/c1-9(2)14(19)18-13-5-4-12(10(3)17-13)11-6-15-8-16-7-11/h4-9H,1-3H3,(H,17,18,19)
• InChIKey: YTBWOEXTHYHMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[6-methyl-5-(pyrimidin-5-yl)pyridin-2-yl]propanamide
• IUPAC传统名: 2-methyl-N-[6-methyl-5-(pyrimidin-5-yl)pyridin-2-yl]propanamide
• 别名: 2-methyl-N-(6-methyl-5-pyrimidin-5-ylpyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.027679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6626835
• LogD (pH = 7.4): 1.6860318
• Log P: 1.6863486
• 摩尔折射率: 74.671 cm^3
• 极化性: 28.926878 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3