N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 671097
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: c1(nc(nc(c1C)C)C)NC1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)Nc1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H25ClN4/c1-13-14(2)21-15(3)22-19(13)23-18-8-10-24(11-9-18)12-16-4-6-17(20)7-5-16/h4-7,18H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: SXXYCXPFRHRRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[1-(4-chlorobenzyl)piperidin-4-yl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.925776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2259513
• LogD (pH = 7.4): 3.1753547
• Log P: 3.7624376
• 摩尔折射率: 102.3552 cm^3
• 极化性: 38.266335 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4