methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 817608
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1ccc(n1c1cccnc1)C)Cc1snnc1C
• InChI: InChI=1S/C16H19N5S/c1-12-6-7-15(21(12)14-5-4-8-17-9-14)10-20(3)11-16-13(2)18-19-22-16/h4-9H,10-11H2,1-3H3
• InChIKey: YOYCBXHLSOMIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83380246
• LogD (pH = 7.4): 2.2521262
• Log P: 2.3550715
• 摩尔折射率: 100.5096 cm^3
• 极化性: 34.50085 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5