N-(6-chloro-2-methylpyridin-3-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 717782
• 分子式: C13H16ClN3O
• 平均质量: 265.73864
• 单一同位素质量: 265.09818983
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-9-5-7-17(8-6-9)13(18)16-11-3-4-12(14)15-10(11)2/h3-5H,6-8H2,1-2H3,(H,16,18)
• InChIKey: PYXDHFVTQUINOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.274092
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9503777
• LogD (pH = 7.4): 1.9503899
• Log P: 1.9503956
• 摩尔折射率: 75.0784 cm^3
• 极化性: 27.392776 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.49
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1