dimethyl(2-{[(2-methylphenyl)methyl][(2-propylpyrimidin-5-yl)methyl]amino}ethyl)amine

• ChemBase编号: 425673
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: n1c(ncc(CN(Cc2c(C)cccc2)CCN(C)C)c1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H30N4/c1-5-8-20-21-13-18(14-22-20)15-24(12-11-23(3)4)16-19-10-7-6-9-17(19)2/h6-7,9-10,13-14H,5,8,11-12,15-16H2,1-4H3
• InChIKey: QHBQHGCSBCMBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4100198
• LogD (pH = 7.4): 2.0422237
• Log P: 3.782428
• 摩尔折射率: 102.7902 cm^3
• 极化性: 39.48847 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.7
• LOG S: -3.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 9