N3-(1,3-benzothiazol-2-ylmethyl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 859779
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c(s1)cccc2)C(C)C)C
• InChI: InChI=1S/C22H26N4O3S/c1-13(2)9-23-21(28)15-11-26(14(3)4)12-16(20(15)27)22(29)24-10-19-25-17-7-5-6-8-18(17)30-19/h5-8,11-14H,9-10H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: YRKVVCQEVJLGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1,3-benzothiazol-2-ylmethyl)-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1,3-benzothiazol-2-ylmethyl)-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.144961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6202526
• LogD (pH = 7.4): 2.620303
• Log P: 2.6203043
• 摩尔折射率: 116.4194 cm^3
• 极化性: 45.664734 Å^3
• 极化表面积: 91.4 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: -6.54
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5