1-[4-(methylamino)-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one dihydrochloride

• ChemBase编号: 38293
• 分子式: C15H25Cl2N5O
• 平均质量: 362.2979
• 单一同位素质量: 361.14361581
• SMILES: c12c(nc(nc1CCN(C2)C(=O)C)C1CNCCC1)NC.Cl.Cl
• Canonical SMILES: CNc1nc(nc2c1CN(CC2)C(=O)C)C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C15H23N5O.2ClH/c1-10(21)20-7-5-13-12(9-20)15(16-2)19-14(18-13)11-4-3-6-17-8-11;;/h11,17H,3-9H2,1-2H3,(H,16,18,19);2*1H
• InChIKey: LDBVMZJGBZAXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)-2-(piperidin-3-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one dihydrochloride
• IUPAC传统名: 1-[4-(methylamino)-2-(piperidin-3-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone dihydrochloride
• 别名: 1-(4-Methylamino-2-piperidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-ethanone diHCl

登记号

• MDL号: MFCD12028559
• PubChem SID: 161001600
• PubChem CID: 46737188

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.029794
• LogD (pH = 7.4): -1.8237662
• Log P: 0.2524161
• 摩尔折射率: 83.6773 cm^3
• 极化性: 31.13373 Å^3
• 极化表面积: 70.15 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