3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 771957
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(c(cnc1N(CCC(c1ccccc1)O)C)F)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)F)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H23FN4O2/c1-22(8-7-16(24)14-5-3-2-4-6-14)18-20-13-15(19)17(21-18)23-9-11-25-12-10-23/h2-6,13,16,24H,7-12H2,1H3
• InChIKey: YKXCQQLFIMKHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)(methyl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.495456
• LogD (pH = 7.4): 2.615578
• Log P: 2.617366
• 摩尔折射率: 96.5704 cm^3
• 极化性: 35.41683 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6