N-benzyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 835497
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H28N6/c1-18-23-9-12-28(18)17-20-7-10-27(11-8-20)16-21-14-25-22(26-15-21)24-13-19-5-3-2-4-6-19/h2-6,9,12,14-15,20H,7-8,10-11,13,16-17H2,1H3,(H,24,25,26)
• InChIKey: FSHVLAOEORQGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-benzyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9900346
• LogD (pH = 7.4): 1.4349592
• Log P: 2.3659234
• 摩尔折射率: 114.6486 cm^3
• 极化性: 42.896378 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.6
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7