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

• ChemBase编号: 704902
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H22N6O/c1-25-12-9-22-18(25)15-7-10-26(11-8-15)19(27)16-13-23-20(21)24-17(16)14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H2,21,23,24)
• InChIKey: CRWCNNKAPFPIBZ-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]-4-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-4-phenylpyrimidin-2-amine
• 别名: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.807273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0315156
• LogD (pH = 7.4): 1.6959876
• Log P: 1.7286366
• 摩尔折射率: 105.0931 cm^3
• 极化性: 40.11324 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.29
• LOG S: -3.4
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3