2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(pyrrolidin-2-yl)pyrimidin-4-amine hydrochloride

• ChemBase编号: 62974
• 分子式: C13H18ClN5S
• 平均质量: 311.83352
• 单一同位素质量: 311.09714428
• SMILES: c1(Nc2nc(nc(c2)C2NCCC2)C)ncc(s1)C.Cl
• Canonical SMILES: Cc1nc(cc(n1)C1CCCN1)Nc1ncc(s1)C.Cl
• InChI: InChI=1S/C13H17N5S.ClH/c1-8-7-15-13(19-8)18-12-6-11(16-9(2)17-12)10-4-3-5-14-10;/h6-7,10,14H,3-5H2,1-2H3,(H,15,16,17,18);1H
• InChIKey: ZFVFEYJDCUNOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(pyrrolidin-2-yl)pyrimidin-4-amine hydrochloride
• IUPAC传统名: 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-6-(pyrrolidin-2-yl)pyrimidin-4-amine hydrochloride
• 别名: (2-Methyl-6-pyrrolidin-2-yl-pyrimidin-4-yl)-(5-methyl-thiazol-2-yl)-amine hydrochloride

登记号

• MDL号: MFCD21606216
• PubChem SID: 162028713
• PubChem CID: 71298937

理论计算性质

• Acid pKa: 10.021882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53942466
• LogD (pH = 7.4): 0.9008755
• Log P: 2.2916307
• 摩尔折射率: 75.8965 cm^3
• 极化性: 28.738249 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 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