N-(adamantan-2-ylmethyl)-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 843114
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ncsc1)C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1cscn1
• InChI: InChI=1S/C23H30N4O2S/c1-27(11-19-12-30-13-25-19)10-18-2-3-20(23(29)26-18)22(28)24-9-21-16-5-14-4-15(7-16)8-17(21)6-14/h2-3,12-17,21H,4-11H2,1H3,(H,24,28)(H,26,29)
• InChIKey: UWVDHCSBMZJBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3359087
• LogD (pH = 7.4): 1.6770396
• Log P: 1.6843934
• 摩尔折射率: 119.5619 cm^3
• 极化性: 45.49044 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.56
• LOG S: -5.16
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7