4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine

• ChemBase编号: 609575
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(N2CC(c3n(ccn3)CCCC)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C19H29N5/c1-4-6-10-23-12-9-20-18(23)17-8-7-11-24(14-17)19-16(5-2)13-21-15(3)22-19/h9,12-13,17H,4-8,10-11,14H2,1-3H3
• InChIKey: ZGRFQCKKDJTOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine
• 别名: 4-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.568294
• LogD (pH = 7.4): 4.0841727
• Log P: 4.218429
• 摩尔折射率: 99.539 cm^3
• 极化性: 37.138798 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6