(pyridin-3-ylmethyl)({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 345773
• 分子式: C19H18N4S2
• 平均质量: 366.50302
• 单一同位素质量: 366.0972886
• SMILES: n1(c2nccs2)c(CN(Cc2cscc2)Cc2cnccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1nccs1)Cc1cscc1
• InChI: InChI=1S/C19H18N4S2/c1-3-16(11-20-6-1)12-22(13-17-5-9-24-15-17)14-18-4-2-8-23(18)19-21-7-10-25-19/h1-11,15H,12-14H2
• InChIKey: RVRQDJWBEPWWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-3-ylmethyl)({[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: (pyridin-3-ylmethyl)({[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: (pyridin-3-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2906911
• LogD (pH = 7.4): 3.8679478
• Log P: 4.150921
• 摩尔折射率: 113.0864 cm^3
• 极化性: 39.39485 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.22
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7