N-ethyl-6-[methyl(thiophen-3-ylmethyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 472307
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2cscc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1ccsc1)C)Cc1nccn1C
• InChI: InChI=1S/C19H23N5OS/c1-4-24(13-18-20-8-9-22(18)2)19(25)16-5-6-17(21-11-16)23(3)12-15-7-10-26-14-15/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: UYRYBWUMHDGAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[methyl(thiophen-3-ylmethyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[methyl(thiophen-3-ylmethyl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[methyl(3-thienylmethyl)amino]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8875096
• LogD (pH = 7.4): 2.5017934
• Log P: 2.5206358
• 摩尔折射率: 105.7731 cm^3
• 极化性: 39.02955 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.2
• LOG S: -4.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6