N-ethyl-5-(3-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 705333
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1(C(=O)N2CC(NCC2)CC)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCNC(C1)CC
• InChI: InChI=1S/C13H22N4OS/c1-4-10-8-17(7-6-15-10)12(18)11-9(3)16-13(19-11)14-5-2/h10,15H,4-8H2,1-3H3,(H,14,16)
• InChIKey: XWMYNEHJOWSLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(3-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-5-(3-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• 别名: N-ethyl-5-[(3-ethylpiperazin-1-yl)carbonyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.340477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3492228
• LogD (pH = 7.4): 0.3849659
• Log P: 1.1108458
• 摩尔折射率: 78.6277 cm^3
• 极化性: 29.403824 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.77
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4