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

• ChemBase编号: 834430
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(cc(ncn1)OC)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncnc(c1)OC)C
• InChI: InChI=1S/C12H16N6O/c1-13-12-14-5-9(6-15-12)7-18(2)10-4-11(19-3)17-8-16-10/h4-6,8H,7H2,1-3H3,(H,13,14,15)
• InChIKey: SXJIBWJWUNNTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0713893
• LogD (pH = 7.4): 1.1405944
• Log P: 1.1415501
• 摩尔折射率: 75.6578 cm^3
• 极化性: 26.68842 Å^3
• 极化表面积: 76.06 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.52
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5