6-(3-acetamidopyrrolidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 548515
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-15(26)24-18-9-12-25(14-18)19-8-7-16(13-23-19)20(27)22-11-4-6-17-5-2-3-10-21-17/h2-3,5,7-8,10,13,18H,4,6,9,11-12,14H2,1H3,(H,22,27)(H,24,26)
• InChIKey: QDBSDADKWQTWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-acetamidopyrrolidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-acetamidopyrrolidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[3-(acetylamino)pyrrolidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.468624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4822948
• LogD (pH = 7.4): 0.6145542
• Log P: 0.6164023
• 摩尔折射率: 103.9664 cm^3
• 极化性: 39.16074 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.62
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7