N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 712496
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cc(C)c(n(c1=O)C)C)(C)C
• InChI: InChI=1S/C14H19N5O2S/c1-7-6-9(11(21)19(5)8(7)2)10(20)16-14(3,4)12-17-18-13(15)22-12/h6H,1-5H3,(H2,15,18)(H,16,20)
• InChIKey: BXTZGXNZAUTEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.122223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11948588
• LogD (pH = 7.4): 0.11948099
• Log P: 0.11948832
• 摩尔折射率: 88.488 cm^3
• 极化性: 31.760365 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.89
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 3