N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 554073
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: s1c(nnc1CCNC(=O)C(c1cc(ccc1)C)N(C)C)N
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C15H21N5OS/c1-10-5-4-6-11(9-10)13(20(2)3)14(21)17-8-7-12-18-19-15(16)22-12/h4-6,9,13H,7-8H2,1-3H3,(H2,16,19)(H,17,21)
• InChIKey: NVNHWZMZYSVHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.10318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6568751
• LogD (pH = 7.4): 0.91815484
• Log P: 1.1997595
• 摩尔折射率: 90.3346 cm^3
• 极化性: 33.52788 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6