4-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 356297
• 分子式: C17H23FN8O
• 平均质量: 374.4159232
• 单一同位素质量: 374.19788562
• SMILES: n1c(N2CCN(c3nc(nc(c3)C)N)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H23FN8O/c1-12-10-14(22-16(19)21-12)24-2-4-26(5-3-24)17-20-11-13(18)15(23-17)25-6-8-27-9-7-25/h10-11H,2-9H2,1H3,(H2,19,21,22)
• InChIKey: SKXMWIZESGAMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -0.09298405
• LogD (pH = 7.4): 1.1615416
• Log P: 1.8536854
• 摩尔折射率: 103.8942 cm^3
• 极化性: 36.408447 Å^3
• 极化表面积: 96.53 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 3