2-amino-6-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 677877
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1c(N2CCN(Cc3c(c(cc(c3)Cl)OC)OC)CC2)cc(nc1N)O
• Canonical SMILES: COc1c(CN2CCN(CC2)c2cc(O)nc(n2)N)cc(cc1OC)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-25-13-8-12(18)7-11(16(13)26-2)10-22-3-5-23(6-4-22)14-9-15(24)21-17(19)20-14/h7-9H,3-6,10H2,1-2H3,(H3,19,20,21,24)
• InChIKey: AHKYUQNVHXQWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-[4-(5-chloro-2,3-dimethoxybenzyl)piperazin-1-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552532
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.0745902
• LogD (pH = 7.4): 2.7331202
• Log P: 2.753284
• 摩尔折射率: 102.7991 cm^3
• 极化性: 37.983494 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.23
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5