4-[4-(4-methylphenoxy)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 860622
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(cc(nc1N)N1CCC(CC1)Oc1ccc(cc1)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-15-2-4-16(5-3-15)27-17-6-8-24(9-7-17)18-14-19(23-20(21)22-18)25-10-12-26-13-11-25/h2-5,14,17H,6-13H2,1H3,(H2,21,22,23)
• InChIKey: MJFCYRYKGXTPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenoxy)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-methylphenoxy)piperidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[4-(4-methylphenoxy)-1-piperidinyl]-6-(4-morpholinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.023426
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9931989
• LogD (pH = 7.4): 3.1502914
• Log P: 3.2517304
• 摩尔折射率: 108.9528 cm^3
• 极化性: 39.799404 Å^3
• 极化表面积: 76.74 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 4