{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 372800
• 分子式: C18H21N5S2
• 平均质量: 371.52284
• 单一同位素质量: 371.1238377
• SMILES: s1c(nnc1C)SCCCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCCSc1nnc(s1)C
• InChI: InChI=1S/C18H21N5S2/c1-13-5-3-6-16(9-13)17-20-11-15(12-21-17)10-19-7-4-8-24-18-23-22-14(2)25-18/h3,5-6,9,11-12,19H,4,7-8,10H2,1-2H3
• InChIKey: WVOOPZYDKCKTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15427779
• LogD (pH = 7.4): 1.7096413
• Log P: 3.257353
• 摩尔折射率: 117.4303 cm^3
• 极化性: 40.811993 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.95
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 8