2-amino-6-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 710777
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1c(N2CCN(Cc3cnc(nc3)c3ncccc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N8O/c19-18-23-15(9-16(27)24-18)26-7-5-25(6-8-26)12-13-10-21-17(22-11-13)14-3-1-2-4-20-14/h1-4,9-11H,5-8,12H2,(H3,19,23,24,27)
• InChIKey: ZPKGQEISRYMFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-(4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552545
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.900326
• LogD (pH = 7.4): 2.0689998
• Log P: 2.1530132
• 摩尔折射率: 114.6144 cm^3
• 极化性: 38.62228 Å^3
• 极化表面积: 117.18 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: 0.68
• LOG S: -1.43
• 极化表面积: 117.18 Å^2
• 可自由旋转的化学键: 4