2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-thiazole-4-carboxamide

• ChemBase编号: 835094
• 分子式: C11H14N4OS2
• 平均质量: 282.38506
• 单一同位素质量: 282.06090309
• SMILES: n1c(csc1N(CCc1c(ncs1)C)C)C(=O)N
• Canonical SMILES: CN(c1scc(n1)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C11H14N4OS2/c1-7-9(18-6-13-7)3-4-15(2)11-14-8(5-17-11)10(12)16/h5-6H,3-4H2,1-2H3,(H2,12,16)
• InChIKey: RUXLDGPNCNXYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-thiazole-4-carboxamide
• 别名: 2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.222248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5950961
• LogD (pH = 7.4): 1.5965414
• Log P: 1.5965598
• 摩尔折射率: 72.9367 cm^3
• 极化性: 26.77356 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.52
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5