N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide

• ChemBase编号: 648985
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC2N(CC1)CCC2
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H25N5OS/c1-2-15-13-26-18(22-15)11-21-19(25)14-5-6-17(20-10-14)24-9-8-23-7-3-4-16(23)12-24/h5-6,10,13,16H,2-4,7-9,11-12H2,1H3,(H,21,25)
• InChIKey: QFUSGVRKUAUADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.302478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0549825
• LogD (pH = 7.4): 0.5590525
• Log P: 2.1334136
• 摩尔折射率: 104.246 cm^3
• 极化性: 39.187702 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4