[1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)piperidin-3-yl]methanol

• ChemBase编号: 825029
• 分子式: C14H24FN5O
• 平均质量: 297.3716632
• 单一同位素质量: 297.19648863
• SMILES: n1c(c(cnc1NCCN1CC(CO)CCC1)F)N(C)C
• Canonical SMILES: OCC1CCCN(C1)CCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H24FN5O/c1-19(2)13-12(15)8-17-14(18-13)16-5-7-20-6-3-4-11(9-20)10-21/h8,11,21H,3-7,9-10H2,1-2H3,(H,16,17,18)
• InChIKey: GUHDCONDVDADER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)piperidin-3-yl]methanol
• 别名: [1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.260983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7906326
• LogD (pH = 7.4): -5.248139E-4
• Log P: 0.88536453
• 摩尔折射率: 84.2832 cm^3
• 极化性: 30.356632 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 0.89
• LOG S: -1.06
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6