3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 615468
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(ncns1)NC(=O)c1cc(CN(Cc2cnc(nc2)N)C)ccc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C16H17N7OS/c1-23(9-12-6-18-15(17)19-7-12)8-11-3-2-4-13(5-11)14(24)22-16-20-10-21-25-16/h2-7,10H,8-9H2,1H3,(H2,17,18,19)(H,20,21,22,24)
• InChIKey: QNOKPDCCYVPUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.445361
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.04328279
• LogD (pH = 7.4): 1.5055304
• Log P: 1.701399
• 摩尔折射率: 100.5525 cm^3
• 极化性: 35.90043 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.2
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6