N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 410639
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c1(c(nns1)C)CN(C(=O)c1sc(cc1)C1NCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1snnc1C
• InChI: InChI=1S/C14H18N4OS2/c1-9-13(21-17-16-9)8-18(2)14(19)12-6-5-11(20-12)10-4-3-7-15-10/h5-6,10,15H,3-4,7-8H2,1-2H3
• InChIKey: PINQULGFFQDVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2458109
• LogD (pH = 7.4): -0.10323532
• Log P: 1.9174927
• 摩尔折射率: 85.3492 cm^3
• 极化性: 32.02183 Å^3
• 极化表面积: 58.12 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: 1.12
• LOG S: -2.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4