6-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 456779
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22N4O3/c1-14(24)22-18-8-7-15(11-21-18)19(25)23(13-17-6-4-10-26-17)12-16-5-2-3-9-20-16/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,22,24)
• InChIKey: FOAXAHYAGQUQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-(acetylamino)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.003402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8744764
• LogD (pH = 7.4): 0.89235204
• Log P: 0.89259535
• 摩尔折射率: 98.1376 cm^3
• 极化性: 36.876175 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.2
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6