4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 514458
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(N2CCC(NC(COc3c(OC)cccc3)C)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccccc1OCC(NC1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H29N5O2/c1-14-12-19(24-20(21)23-14)25-10-8-16(9-11-25)22-15(2)13-27-18-7-5-4-6-17(18)26-3/h4-7,12,15-16,22H,8-11,13H2,1-3H3,(H2,21,23,24)
• InChIKey: HRMXEMPKIJCGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[2-(2-methoxyphenoxy)-1-methylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7506874
• LogD (pH = 7.4): -0.61296976
• Log P: 2.2801785
• 摩尔折射率: 108.2929 cm^3
• 极化性: 40.898563 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.05
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7