N-methyl-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 648716
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CNc1ncccc1C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C19H19N3O/c1-20-18-17(11-6-12-21-18)19(23)22(2)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-12H,13H2,1-2H3,(H,20,21)
• InChIKey: PDLMADGOXUXAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-(naphthalen-1-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-2-(methylamino)-N-(1-naphthylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.862062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2677767
• LogD (pH = 7.4): 3.4811456
• Log P: 3.4847515
• 摩尔折射率: 94.343 cm^3
• 极化性: 36.06553 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3