5-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 675000
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1(c(c2cnc(nc2)N(C)C)ncc1)CC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H24FN5O/c1-26(2)20-24-13-16(14-25-20)19-23-8-9-27(19)15-21(6-10-28-11-7-21)17-4-3-5-18(22)12-17/h3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3
• InChIKey: OQOSEEPPOQNJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}imidazol-2-yl)-N,N-dimethylpyrimidin-2-amine
• 别名: 5-(1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6191564
• LogD (pH = 7.4): 3.0323331
• Log P: 3.0428352
• 摩尔折射率: 118.053 cm^3
• 极化性: 40.549316 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5