4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine

• ChemBase编号: 507370
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H23N5O/c1-15-18(14-23-19(24-15)16-6-4-3-5-7-16)21(27)26-11-8-17(9-12-26)20-22-10-13-25(20)2/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
• InChIKey: ABFNQFOVNZNWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine
• 别名: 4-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.621653
• LogD (pH = 7.4): 2.3200355
• Log P: 2.3533456
• 摩尔折射率: 115.6851 cm^3
• 极化性: 40.061684 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3