methyl 4-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]benzoate

• ChemBase编号: 442472
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(N2CCN(c3ccc(C(=O)OC)cc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C17H21N5O3/c1-24-15-11-14(19-17(18)20-15)22-9-7-21(8-10-22)13-5-3-12(4-6-13)16(23)25-2/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
• InChIKey: GCBDPPAJNSNPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-amino-6-methoxypyrimidin-4-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(2-amino-6-methoxy-4-pyrimidinyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• Acid pKa: 16.352139
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4738224
• LogD (pH = 7.4): 2.6652844
• Log P: 2.7805998
• 摩尔折射率: 97.4614 cm^3
• 极化性: 35.163864 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: 2.8
• LOG S: -4.09
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5