4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-butyl-1-methylpiperazin-2-one

• ChemBase编号: 783543
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2nc(nc(c2)CCN)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)c1cc(CCN)nc(n1)C
• InChI: InChI=1S/C16H27N5O/c1-4-5-6-14-16(22)20(3)9-10-21(14)15-11-13(7-8-17)18-12(2)19-15/h11,14H,4-10,17H2,1-3H3
• InChIKey: GKNPBIFCDVOJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-butyl-1-methylpiperazin-2-one
• IUPAC传统名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-butyl-1-methylpiperazin-2-one
• 别名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-3-butyl-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.153025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5579457
• LogD (pH = 7.4): -0.3845509
• Log P: 1.753615
• 摩尔折射率: 88.6905 cm^3
• 极化性: 33.62522 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.74
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6