4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 477201
• 分子式: C22H24ClN5
• 平均质量: 393.91246
• 单一同位素质量: 393.17202347
• SMILES: C1(c2nc(ncc2)NCCc2cnccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCc1cccnc1
• InChI: InChI=1S/C22H24ClN5/c23-19-6-2-1-5-18(19)22(9-14-24-15-10-22)20-8-13-27-21(28-20)26-12-7-17-4-3-11-25-16-17/h1-6,8,11,13,16,24H,7,9-10,12,14-15H2,(H,26,27,28)
• InChIKey: BKSBIYKMVRJMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(pyridin-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[2-(3-pyridinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.718925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.053360388
• LogD (pH = 7.4): 1.1112064
• Log P: 3.5255725
• 摩尔折射率: 124.9911 cm^3
• 极化性: 43.36178 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 3.06
• LOG S: -2.38
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6