2-amino-6-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 516311
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(N2CCN(Cc3cc4c(c(c3)OC)OCO4)CC2)cc(nc1N)O
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cc(O)nc(n2)N)cc2c1OCO2
• InChI: InChI=1S/C17H21N5O4/c1-24-12-6-11(7-13-16(12)26-10-25-13)9-21-2-4-22(5-3-21)14-8-15(23)20-17(18)19-14/h6-8H,2-5,9-10H2,1H3,(H3,18,19,20,23)
• InChIKey: OKDABWPEONUQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.55254
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.8225424
• LogD (pH = 7.4): 1.8697419
• Log P: 1.9301441
• 摩尔折射率: 97.298 cm^3
• 极化性: 36.066414 Å^3
• 极化表面积: 106.2 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: 7
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.32
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 4