6-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 625965
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(N2CC(c3cc(ncn3)O)CCC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C17H23N7O2/c18-17-21-14(23-4-6-26-7-5-23)9-15(22-17)24-3-1-2-12(10-24)13-8-16(25)20-11-19-13/h8-9,11-12H,1-7,10H2,(H2,18,21,22)(H,19,20,25)
• InChIKey: CEOBAWMBFGLVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-[1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.397328
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.7554172
• LogD (pH = 7.4): 1.9098843
• Log P: 2.0104594
• 摩尔折射率: 101.1198 cm^3
• 极化性: 36.15297 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 3