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

• ChemBase编号: 740278
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H19N7OS/c1-11-22-23-17(26-11)21-15(25)14-5-3-12(4-6-14)9-24(2)10-13-7-19-16(18)20-8-13/h3-8H,9-10H2,1-2H3,(H2,18,19,20)(H,21,23,25)
• InChIKey: DJCPXEXMUDTSSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.700151
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.726667
• LogD (pH = 7.4): 0.899733
• Log P: 1.239711
• 摩尔折射率: 105.3027 cm^3
• 极化性: 37.645744 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: 0.65
• LOG S: -2.45
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6