4-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 517370
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(cc(n1)CCCn1cncc1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(CCCn2cncc2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C16H23N5/c1-14-12-15(6-5-8-20-11-7-17-13-20)19-16(18-14)21-9-3-2-4-10-21/h7,11-13H,2-6,8-10H2,1H3
• InChIKey: LRGAYLCWKMKDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(imidazol-1-yl)propyl]-6-methyl-2-(piperidin-1-yl)pyrimidine
• 别名: 4-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6420501
• LogD (pH = 7.4): 2.1853166
• Log P: 2.2551267
• 摩尔折射率: 85.2267 cm^3
• 极化性: 31.693602 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.73
• LOG S: -3.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5