5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase编号: 608826
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(ncc(CN2CC(OCC2)Cc2cc(F)ccc2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-6-21-19-22-11-16(12-23-19)13-24-7-8-25-18(14-24)10-15-4-3-5-17(20)9-15/h3-5,9,11-12,18H,2,6-8,10,13-14H2,1H3,(H,21,22,23)
• InChIKey: QSFBRDTXJYUFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-propylpyrimidin-2-amine
• 别名: 5-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2137501
• LogD (pH = 7.4): 2.9905808
• Log P: 3.0191295
• 摩尔折射率: 99.0061 cm^3
• 极化性: 36.911873 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.77
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7