1-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 368020
• 分子式: C13H21FN4O
• 平均质量: 268.3304432
• 单一同位素质量: 268.16993953
• SMILES: n1c(c(cnc1NCC1(O)CCCCC1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCC2(O)CCCCC2)ncc1F)C
• InChI: InChI=1S/C13H21FN4O/c1-18(2)11-10(14)8-15-12(17-11)16-9-13(19)6-4-3-5-7-13/h8,19H,3-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: TVBKXWXGRPLXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.300504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8936915
• LogD (pH = 7.4): 2.0764775
• Log P: 2.07944
• 摩尔折射率: 75.0167 cm^3
• 极化性: 26.997183 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.92
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4