N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 509089
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(NC2CCSC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CSCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)18-20-8-10-24(18)9-3-7-21-19(25)15-4-5-17(22-12-15)23-16-6-11-26-13-16/h4-5,8,10,12,14,16H,3,6-7,9,11,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: KRJBZXRLGKGUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(tetrahydro-3-thienylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.634542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77472496
• LogD (pH = 7.4): 1.7074459
• Log P: 1.867392
• 摩尔折射率: 108.5732 cm^3
• 极化性: 40.484253 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8