2-butyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 618542
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: N1(C(=O)Nc2nc(ns2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H21N5O2S/c1-4-5-6-10-11(19)17(3)7-8-18(10)13(20)15-12-14-9(2)16-21-12/h10H,4-8H2,1-3H3,(H,14,15,16,20)
• InChIKey: DLXIGTIEHHIGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.209337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7992035
• LogD (pH = 7.4): 1.7985677
• Log P: 1.7992176
• 摩尔折射率: 82.4616 cm^3
• 极化性: 30.362015 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4