5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 591142
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(CN2CCC(Oc3c(C)cccc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-3-10-21-20-22-13-17(14-23-20)15-24-11-8-18(9-12-24)25-19-7-5-4-6-16(19)2/h4-7,13-14,18H,3,8-12,15H2,1-2H3,(H,21,22,23)
• InChIKey: RSZYOYVYCYCWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[4-(2-methylphenoxy)-1-piperidinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2107366
• LogD (pH = 7.4): 2.841957
• Log P: 3.1876593
• 摩尔折射率: 103.7028 cm^3
• 极化性: 39.08978 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7