N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 384811
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCc1nc2c(s1)cccc2)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H22N4OS/c1-15-8-4-5-9-16(15)18-13-12-17(22(26-18)27(2)3)23(28)24-14-21-25-19-10-6-7-11-20(19)29-21/h4-13H,14H2,1-3H3,(H,24,28)
• InChIKey: RIJLEXHJAUBPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(dimethylamino)-6-(2-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.036872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9812303
• LogD (pH = 7.4): 5.0162873
• Log P: 5.0167537
• 摩尔折射率: 117.434 cm^3
• 极化性: 46.56814 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.41
• LOG S: -6.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4