4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine

• ChemBase编号: 723614
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(ncc1CC)C)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C20H29N5/c1-3-17-13-22-15(2)23-20(17)24-10-7-18(8-11-24)19-21-9-12-25(19)14-16-5-4-6-16/h9,12-13,16,18H,3-8,10-11,14H2,1-2H3
• InChIKey: HQFAXIOXKYALLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-5-ethyl-2-methylpyrimidine
• 别名: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-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): 2.295941
• LogD (pH = 7.4): 3.8227782
• Log P: 3.982956
• 摩尔折射率: 102.3624 cm^3
• 极化性: 38.251717 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: 2.89
• LOG S: -4.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5