5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 434285
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H22N6O/c1-25-12-9-21-18(25)15-7-10-26(11-8-15)19(27)16-13-22-20(23-14-16)24-17-5-3-2-4-6-17/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,22,23,24)
• InChIKey: VZEYDYSEKZDWKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.812438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2685173
• LogD (pH = 7.4): 1.9317775
• Log P: 1.9644126
• 摩尔折射率: 104.1147 cm^3
• 极化性: 38.75769 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.28
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4