5,6-dimethyl-7-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 272977
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c12n(c(c(c1c(ncn2)N)C)C)CCc1ncccc1
• Canonical SMILES: Nc1ncnc2c1c(C)c(n2CCc1ccccn1)C
• InChI: InChI=1S/C15H17N5/c1-10-11(2)20(8-6-12-5-3-4-7-17-12)15-13(10)14(16)18-9-19-15/h3-5,7,9H,6,8H2,1-2H3,(H2,16,18,19)
• InChIKey: KSDZVIGSBJBDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-7-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-7-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-7-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

登记号

• MDL号: MFCD12653373
• PubChem SID: 164328887
• PubChem CID: 43337057

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38080785
• LogD (pH = 7.4): 1.8818511
• Log P: 2.043435
• 摩尔折射率: 80.4958 cm^3
• 极化性: 29.968082 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132 - 134°C
• 疏水性(logP): 0.489

产品相关信息

• 纯度: 95%