2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylpyrimidine

• ChemBase编号: 701889
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(c2nc(ccn2)C)CCC1
• Canonical SMILES: Cc1ccnc(n1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H25N5/c1-14-7-8-20-18(21-14)23-10-3-6-16(13-23)17-19-9-11-22(17)12-15-4-2-5-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3
• InChIKey: YMCIAGUKSBFMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylpyrimidine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4-methylpyrimidine
• 别名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9014306
• LogD (pH = 7.4): 2.7352817
• Log P: 2.8469617
• 摩尔折射率: 92.1658 cm^3
• 极化性: 34.6478 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4