5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride

• ChemBase编号: 121905
• 分子式: C9H17Cl2N3O
• 平均质量: 254.15678
• 单一同位素质量: 253.07486754
• SMILES: c1(c(c(ncc1CN)C)N)COC.Cl.Cl
• Canonical SMILES: COCc1c(CN)cnc(c1N)C.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-6-9(11)8(5-13-2)7(3-10)4-12-6;;/h4H,3,5,10-11H2,1-2H3;2*1H
• InChIKey: WHBVCXDIJIMUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride
• IUPAC传统名: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride
• 别名: 5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine dihydrochloride

登记号

• PubChem SID: 162216258
• PubChem CID: 51051858

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9181695
• LogD (pH = 7.4): -2.7523656
• Log P: -0.9404372
• 摩尔折射率: 53.2335 cm^3
• 极化性: 20.06678 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds