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

• ChemBase编号: 776990
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(NC(=O)c2ccc(CN(Cc3cnc(nc3)N)C)cc2)ncc(s1)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-7-22-18(26-12)23-16(25)15-5-3-13(4-6-15)10-24(2)11-14-8-20-17(19)21-9-14/h3-9H,10-11H2,1-2H3,(H2,19,20,21)(H,22,23,25)
• InChIKey: WFOMODBGRXWTPI-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-thiazol-2-yl)benzamide
• IUPAC传统名: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.357515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6795115
• LogD (pH = 7.4): 2.3063395
• Log P: 2.6462538
• 摩尔折射率: 105.7955 cm^3
• 极化性: 38.485405 Å^3
• 极化表面积: 97.03 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6