4-methyl-2-(pyrrolidin-3-yl)pyrimidine-5-carboxamide dihydrochloride

• ChemBase编号: 62266
• 分子式: C10H16Cl2N4O
• 平均质量: 279.16624
• 单一同位素质量: 278.07011651
• SMILES: c1(c(nc(nc1)C1CNCC1)C)C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)c1cnc(nc1C)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C10H14N4O.2ClH/c1-6-8(9(11)15)5-13-10(14-6)7-2-3-12-4-7;;/h5,7,12H,2-4H2,1H3,(H2,11,15);2*1H
• InChIKey: PFLJKVRKNUPMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyrrolidin-3-yl)pyrimidine-5-carboxamide dihydrochloride
• IUPAC传统名: 4-methyl-2-(pyrrolidin-3-yl)pyrimidine-5-carboxamide dihydrochloride
• 别名: 4-Methyl-2-pyrrolidin-3-yl-pyrimidine-5-carboxylic acid amide dihydrochloride

登记号

• MDL号: MFCD21605879
• PubChem SID: 162028005
• PubChem CID: 71298626

理论计算性质

• Acid pKa: 13.064515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.080619
• LogD (pH = 7.4): -3.550963
• Log P: -0.7249468
• 摩尔折射率: 56.6932 cm^3
• 极化性: 21.248291 Å^3
• 极化表面积: 80.9 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