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

• ChemBase编号: 665555
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 326.15249497
• SMILES: s1c(nnc1CCNC(=O)C1CN(C(=O)C1)CCN(C)C)N
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C13H22N6O2S/c1-18(2)5-6-19-8-9(7-11(19)20)12(21)15-4-3-10-16-17-13(14)22-10/h9H,3-8H2,1-2H3,(H2,14,17)(H,15,21)
• InChIKey: KTAWLHROABYKIZ-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]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.125547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.73156
• LogD (pH = 7.4): -2.9762425
• Log P: -1.8768809
• 摩尔折射率: 86.1224 cm^3
• 极化性: 31.96061 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.4
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7