4-methyl-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-phenylpyrimidine

• ChemBase编号: 608791
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)C2CN(c3nc(nc(c3)C)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23N5O/c1-15-13-18(24-20(23-15)16-7-4-3-5-8-16)26-11-6-9-17(14-26)19(27)21-22-10-12-25(21)2/h3-5,7-8,10,12-13,17H,6,9,11,14H2,1-2H3
• InChIKey: ZAMFZPIJNIBSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-phenylpyrimidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(6-methyl-2-phenyl-4-pyrimidinyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.565454
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7763124
• LogD (pH = 7.4): 3.6946003
• Log P: 3.7370152
• 摩尔折射率: 116.8407 cm^3
• 极化性: 40.264587 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4