N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 505082
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c([nH]cc1C)CN(C1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H28N6/c1-16-14-24-22(25-16)15-27(3)19-8-11-28(12-9-19)20-6-4-5-18(13-20)21-7-10-23-17(2)26-21/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3,(H,24,25)
• InChIKey: NJRLKLYFLPZBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.0106125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6223867
• LogD (pH = 7.4): 2.3117423
• Log P: 2.7723858
• 摩尔折射率: 113.4765 cm^3
• 极化性: 44.287792 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.11
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5