N-methyl-5-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 760780
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc(c(o1)C)CN(Cc1cnc(nc1)NC)C)c1c(ccs1)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-5-6-24-15(11)16-21-14(12(2)23-16)10-22(4)9-13-7-19-17(18-3)20-8-13/h5-8H,9-10H2,1-4H3,(H,18,19,20)
• InChIKey: HACNUIHACVYZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: N-methyl-5-[(methyl{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amino)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3500729
• LogD (pH = 7.4): 2.3520353
• Log P: 2.4054337
• 摩尔折射率: 108.387 cm^3
• 极化性: 36.614353 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.51
• LOG S: -2.84
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6