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

• ChemBase编号: 773293
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(CN2CCC(Oc3ccc(cc3)C)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)23-20-21-12-17(13-22-20)14-24-10-8-19(9-11-24)25-18-6-4-16(3)5-7-18/h4-7,12-13,15,19H,8-11,14H2,1-3H3,(H,21,22,23)
• InChIKey: WUKATTLCKQVYOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1035683
• LogD (pH = 7.4): 2.735311
• Log P: 3.081712
• 摩尔折射率: 103.5976 cm^3
• 极化性: 39.088192 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.48
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6