N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 692783
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(N2CCC(CC2)N(CCn2cncc2)C)cc(nc1c1ccccc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H28N6/c1-18-16-21(25-22(24-18)19-6-4-3-5-7-19)28-11-8-20(9-12-28)26(2)14-15-27-13-10-23-17-27/h3-7,10,13,16-17,20H,8-9,11-12,14-15H2,1-2H3
• InChIKey: GVAJQTZHBSNUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3718518
• LogD (pH = 7.4): 1.1396214
• Log P: 3.3062577
• 摩尔折射率: 124.8586 cm^3
• 极化性: 43.588787 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6