6-(methoxymethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 826918
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-13-9-14-5-3-4-6-16(14)21(13)8-7-18-17-10-15(11-22-2)19-12-20-17/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: DUJNVGZPVJKDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[2-(2-methylindol-1-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[2-(2-methyl-1H-indol-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.276081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3819196
• LogD (pH = 7.4): 2.3977344
• Log P: 2.39794
• 摩尔折射率: 89.4964 cm^3
• 极化性: 34.220535 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.21
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6