4-[4-(3-methoxybenzoyl)piperazin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 732644
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(N2CCN(C(=O)c3cc(OC)ccc3)CC2)cc(nc1N)OC(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C19H25N5O3/c1-13(2)27-17-12-16(21-19(20)22-17)23-7-9-24(10-8-23)18(25)14-5-4-6-15(11-14)26-3/h4-6,11-13H,7-10H2,1-3H3,(H2,20,21,22)
• InChIKey: GBFBGKJGCPIJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxybenzoyl)piperazin-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-[4-(3-methoxybenzoyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-isopropoxy-6-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.34306
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3235849
• LogD (pH = 7.4): 2.481165
• Log P: 2.5827832
• 摩尔折射率: 105.5099 cm^3
• 极化性: 38.630005 Å^3
• 极化表面积: 93.81 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5