5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine

• ChemBase编号: 583181
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C20H26N4O2/c1-14-18(12-22-20(21)23-14)19(25)24-11-3-4-16(13-24)6-5-15-7-9-17(26-2)10-8-15/h7-10,12,16H,3-6,11,13H2,1-2H3,(H2,21,22,23)
• InChIKey: UEASKQUQAYFECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-methylpyrimidin-2-amine
• 别名: 5-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.993673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4075577
• LogD (pH = 7.4): 2.4095418
• Log P: 2.409567
• 摩尔折射率: 103.2058 cm^3
• 极化性: 38.47809 Å^3
• 极化表面积: 81.34 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: 2.38
• LOG S: -3.82
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5