6-(dimethylamino)-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide

• ChemBase编号: 449282
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)c1cnc(N(C)C)cc1
• Canonical SMILES: CCCCC(N(C(=O)c1ccc(nc1)N(C)C)C)c1cccnc1
• InChI: InChI=1S/C19H26N4O/c1-5-6-9-17(15-8-7-12-20-13-15)23(4)19(24)16-10-11-18(21-14-16)22(2)3/h7-8,10-14,17H,5-6,9H2,1-4H3
• InChIKey: ADDGUJCVWNJVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-methyl-N-[1-(pyridin-3-yl)pentyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylpentyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.92231
• LogD (pH = 7.4): 3.0887208
• Log P: 3.0911026
• 摩尔折射率: 98.1155 cm^3
• 极化性: 36.825706 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7