N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 518353
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c1(nc(ccn1)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nccc(n1)C)C
• InChI: InChI=1S/C12H16N6/c1-9-4-5-14-12(17-9)18(3)8-10-6-15-11(13-2)16-7-10/h4-7H,8H2,1-3H3,(H,13,15,16)
• InChIKey: ZGMBBVQQWXGLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine
• 别名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.555767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9012183
• LogD (pH = 7.4): 0.92021537
• Log P: 0.9204624
• 摩尔折射率: 73.1051 cm^3
• 极化性: 25.914232 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.1
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4