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

• ChemBase编号: 649296
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1c(N2CCC(CC2)NCCc2ccncc2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1ccncc1
• InChI: InChI=1S/C23H27N5/c1-18-17-22(27-23(26-18)20-5-3-2-4-6-20)28-15-10-21(11-16-28)25-14-9-19-7-12-24-13-8-19/h2-8,12-13,17,21,25H,9-11,14-16H2,1H3
• InChIKey: FXNWMMXIKPTIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.92
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.49853685
• LogD (pH = 7.4): 1.2319759
• Log P: 3.8201501
• 摩尔折射率: 124.8341 cm^3
• 极化性: 44.059494 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5