N,6-dimethyl-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-amine dihydrochloride

• ChemBase编号: 38279
• 分子式: C14H25Cl2N5
• 平均质量: 334.2878
• 单一同位素质量: 333.14870119
• SMILES: n1c(nc2c(c1NC)CN(CC2)C)C1CNCCC1.Cl.Cl
• Canonical SMILES: CNc1nc(nc2c1CN(C)CC2)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C14H23N5.2ClH/c1-15-14-11-9-19(2)7-5-12(11)17-13(18-14)10-4-3-6-16-8-10;;/h10,16H,3-9H2,1-2H3,(H,15,17,18);2*1H
• InChIKey: ZFDNRNDIOGLJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-amine dihydrochloride
• IUPAC传统名: N,6-dimethyl-2-(piperidin-3-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-amine dihydrochloride
• 别名: Methyl-(6-methyl-2-piperidin-3-yl-5,6,7,8-tetra-hydro-pyrido[4,3-d]pyrimidin-4-yl)-amine diHCl

登记号

• MDL号: MFCD12028546
• PubChem SID: 161001586
• PubChem CID: 46737167

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8769956
• LogD (pH = 7.4): -1.2974204
• Log P: 0.93933916
• 摩尔折射率: 79.4061 cm^3
• 极化性: 29.523895 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false