6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 426100
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1nccn1C)C
• InChI: InChI=1S/C13H20N6/c1-10-16-11(4-5-14)8-12(17-10)19(3)9-13-15-6-7-18(13)2/h6-8H,4-5,9,14H2,1-3H3
• InChIKey: ZSGWJQYMYHDSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0641067
• LogD (pH = 7.4): -1.3199042
• Log P: 0.83740443
• 摩尔折射率: 76.5305 cm^3
• 极化性: 28.420643 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -0.94
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5