4-methyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine

• ChemBase编号: 634110
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H23N5O/c1-15-18(13-23-19(24-15)16-7-4-3-5-8-16)21(27)26-11-6-9-17(14-26)20-22-10-12-25(20)2/h3-5,7-8,10,12-13,17H,6,9,11,14H2,1-2H3
• InChIKey: LUHVRRGCKBPQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyrimidine
• 别名: 4-methyl-5-{[3-(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): 1.782528
• LogD (pH = 7.4): 2.4678638
• Log P: 2.4992855
• 摩尔折射率: 115.5311 cm^3
• 极化性: 40.06159 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: 1.18
• LOG S: -2.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3