5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 325322
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: s1c(ccc1C)CN(Cc1cnc(nc1)NCC)CCN(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C17H27N5S/c1-5-18-17-19-10-15(11-20-17)12-22(9-8-21(3)4)13-16-7-6-14(2)23-16/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,18,19,20)
• InChIKey: UHEHAAQHRGDMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)-N-ethylpyrimidin-2-amine
• 别名: N-{[2-(ethylamino)pyrimidin-5-yl]methyl}-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 16.00699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50285333
• LogD (pH = 7.4): 1.0588993
• Log P: 2.8013642
• 摩尔折射率: 100.7313 cm^3
• 极化性: 37.463997 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.34
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 9