N-[3-(pyridin-2-yl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 781712
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)NCCCc1ccccn1
• InChI: InChI=1S/C18H22N4OS/c23-18(20-10-3-5-15-4-1-2-9-19-15)14-6-7-17(21-12-14)22-16-8-11-24-13-16/h1-2,4,6-7,9,12,16H,3,5,8,10-11,13H2,(H,20,23)(H,21,22)
• InChIKey: AXKYULJNDPBVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[3-(2-pyridinyl)propyl]-6-(tetrahydro-3-thienylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.635183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4792908
• LogD (pH = 7.4): 1.6454574
• Log P: 1.6478649
• 摩尔折射率: 99.5131 cm^3
• 极化性: 37.320305 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.13
• LOG S: -5.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7