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

• ChemBase编号: 414654
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(cc(C2CC2)ncn1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C14H18N6/c1-15-14-16-6-10(7-17-14)8-20(2)13-5-12(11-3-4-11)18-9-19-13/h5-7,9,11H,3-4,8H2,1-2H3,(H,15,16,17)
• InChIKey: GHUYCDRWBZIHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-4-amine
• 别名: 5-{[(6-cyclopropylpyrimidin-4-yl)(methyl)amino]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.299609
• LogD (pH = 7.4): 1.6100614
• Log P: 1.6159302
• 摩尔折射率: 80.8718 cm^3
• 极化性: 28.86164 Å^3
• 极化表面积: 66.83 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: 1.52
• LOG S: -2.29
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5