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

• ChemBase编号: 38280
• 分子式: C13H22ClN5
• 平均质量: 283.80028
• 单一同位素质量: 283.15637341
• SMILES: n1c(nc2c(c1NC)CCN(C2)C)C1CNCC1.Cl
• Canonical SMILES: CNc1nc(nc2c1CCN(C2)C)C1CNCC1.Cl
• InChI: InChI=1S/C13H21N5.ClH/c1-14-13-10-4-6-18(2)8-11(10)16-12(17-13)9-3-5-15-7-9;/h9,15H,3-8H2,1-2H3,(H,14,16,17);1H
• InChIKey: BWRARCFWBXYPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-2-(pyrrolidin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine hydrochloride
• IUPAC传统名: N,7-dimethyl-2-(pyrrolidin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine hydrochloride
• 别名: Methyl-(7-methyl-2-pyrrolidin-3-yl-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-yl)-amine hydrochloride

登记号

• MDL号: MFCD12028547
• PubChem SID: 161001587
• PubChem CID: 46737169

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.524856
• LogD (pH = 7.4): -3.230413
• Log P: 0.6026192
• 摩尔折射率: 74.8607 cm^3
• 极化性: 27.683489 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