1-({1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 660117
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C17H27N5O/c1-13-19-15(4-7-18)11-16(20-13)21-9-5-14(6-10-21)12-22-8-2-3-17(22)23/h11,14H,2-10,12,18H2,1H3
• InChIKey: LXYOQOHEPGUPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5294707
• LogD (pH = 7.4): -1.3176765
• Log P: 0.82209194
• 摩尔折射率: 92.175 cm^3
• 极化性: 34.739803 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.64
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5