N-[3-(4-methoxyphenyl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 420356
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCSC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C20H25N3O2S/c1-25-18-7-4-15(5-8-18)3-2-11-21-20(24)16-6-9-19(22-13-16)23-17-10-12-26-14-17/h4-9,13,17H,2-3,10-12,14H2,1H3,(H,21,24)(H,22,23)
• InChIKey: GRJCCJVFIRPOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(tetrahydro-3-thienylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.635196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7127547
• LogD (pH = 7.4): 2.832175
• Log P: 2.8339503
• 摩尔折射率: 108.557 cm^3
• 极化性: 40.73616 Å^3
• 极化表面积: 63.25 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: 3.75
• LOG S: -5.11
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8