4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 865704
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C18H28N4/c1-3-4-6-16-7-5-12-22(16)18-13-17(20-14(2)21-18)15-8-10-19-11-9-15/h5,7,13,15-16,19H,3-4,6,8-12H2,1-2H3
• InChIKey: NVJMSQCYUFLIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 4-(2-butyl-2,5-dihydropyrrol-1-yl)-2-methyl-6-(piperidin-4-yl)pyrimidine
• 别名: 4-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methyl-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29126766
• LogD (pH = 7.4): 1.21623
• Log P: 3.7131557
• 摩尔折射率: 93.6063 cm^3
• 极化性: 35.137196 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.87
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5