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

• ChemBase编号: 357381
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H25N5/c1-13-11-16(14-5-3-6-14)21-18(20-13)23-9-4-7-15(12-23)17-19-8-10-22(17)2/h8,10-11,14-15H,3-7,9,12H2,1-2H3
• InChIKey: ANOMKXZOHBIABX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9843186
• LogD (pH = 7.4): 2.8588736
• Log P: 2.977551
• 摩尔折射率: 92.2145 cm^3
• 极化性: 34.568882 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3