1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 697436
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1csc(n1)c1cccs1)C)C(CC)C
• InChI: InChI=1S/C22H26N4O3S2/c1-5-14(3)26-11-16(20(28)23-6-2)19(27)17(12-26)22(29)25(4)10-15-13-31-21(24-15)18-8-7-9-30-18/h7-9,11-14H,5-6,10H2,1-4H3,(H,23,28)
• InChIKey: YOGOUCIZJFDQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-ethyl-N3-methyl-4-oxo-1-(sec-butyl)-N3-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N'-ethyl-N-methyl-4-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.058647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8077717
• LogD (pH = 7.4): 2.807798
• Log P: 2.8077981
• 摩尔折射率: 133.1245 cm^3
• 极化性: 47.129875 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.45
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6