6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 411557
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(CNC(=O)c2cnc(cc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H18N4O2/c1-13-5-7-15(10-21-13)18(24)23-11-16-4-3-9-20-19(16)25-17-8-6-14(2)22-12-17/h3-10,12H,11H2,1-2H3,(H,23,24)
• InChIKey: FVSDOOIDZDXOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-methyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.983968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.310149
• LogD (pH = 7.4): 1.4740696
• Log P: 1.476503
• 摩尔折射率: 93.9123 cm^3
• 极化性: 35.760937 Å^3
• 极化表面积: 77.0 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: 2.18
• LOG S: -5.16
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5