5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 638166
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(ncc(CN(Cc2c(C)cccc2)CCN(C)C)cn1)NC(C)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1cnc(nc1)NC(C)C)C
• InChI: InChI=1S/C20H31N5/c1-16(2)23-20-21-12-18(13-22-20)14-25(11-10-24(4)5)15-19-9-7-6-8-17(19)3/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,21,22,23)
• InChIKey: DXPZMVBSZNWDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 5-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)-N-isopropylpyrimidin-2-amine
• 别名: N-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.503513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13473974
• LogD (pH = 7.4): 1.4281797
• Log P: 3.1726184
• 摩尔折射率: 108.2451 cm^3
• 极化性: 40.689297 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: 3.79
• LOG S: -3.92
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 9