6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 818190
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NCC(=O)N(C)C)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NCC(=O)N(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-12-10-24-14(20-12)8-19-16(23)11-5-6-13(17-7-11)18-9-15(22)21(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)(H,19,23)
• InChIKey: GPZBGGLKDKVAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(dimethylcarbamoyl)methyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[2-(dimethylamino)-2-oxoethyl]amino}-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.309859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1943396
• LogD (pH = 7.4): 0.30227676
• Log P: 0.3038566
• 摩尔折射率: 94.4501 cm^3
• 极化性: 34.852745 Å^3
• 极化表面积: 87.22 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: 1.53
• LOG S: -3.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7