1-(6-methyl-2-phenylpyrimidin-4-yl)-N-[(4-methylpyridin-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 706495
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1c(N2CCC(NCc3nccc(c3)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1ccnc(c1)CNC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C23H27N5/c1-17-8-11-24-21(14-17)16-25-20-9-12-28(13-10-20)22-15-18(2)26-23(27-22)19-6-4-3-5-7-19/h3-8,11,14-15,20,25H,9-10,12-13,16H2,1-2H3
• InChIKey: HTKDVNSAOHODMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.560374
• LogD (pH = 7.4): 2.998261
• Log P: 4.204768
• 摩尔折射率: 124.5981 cm^3
• 极化性: 44.05726 Å^3
• 极化表面积: 53.94 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: 3.08
• LOG S: -2.25
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5