6-[(2,2-dimethylpropyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 657762
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(CC(C)(C)C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC(C)(C)C)C)NCCCc1ccccn1
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)15-24(4)18-11-10-16(14-23-18)19(25)22-13-7-9-17-8-5-6-12-21-17/h5-6,8,10-12,14H,7,9,13,15H2,1-4H3,(H,22,25)
• InChIKey: KYRONRRIODWRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,2-dimethylpropyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2,2-dimethylpropyl)(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2,2-dimethylpropyl)(methyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.621036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1260765
• LogD (pH = 7.4): 3.2666607
• Log P: 3.2686417
• 摩尔折射率: 102.1485 cm^3
• 极化性: 38.671837 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8