4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[(2-methylpyridin-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 626751
• 分子式: C22H24ClN5
• 平均质量: 393.91246
• 单一同位素质量: 393.17202347
• SMILES: C1(c2nc(ncc2)NCc2cc(ncc2)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Cc1nccc(c1)CNc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5/c1-16-14-17(6-10-25-16)15-27-21-26-11-7-20(28-21)22(8-12-24-13-9-22)18-4-2-3-5-19(18)23/h2-7,10-11,14,24H,8-9,12-13,15H2,1H3,(H,26,27,28)
• InChIKey: WQECICGVJJSKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24707785
• LogD (pH = 7.4): 0.95022666
• Log P: 3.3682814
• 摩尔折射率: 124.8276 cm^3
• 极化性: 43.358826 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 3.1
• LOG S: -2.41
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5