[4-({2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}methyl)oxan-4-yl]methanol

• ChemBase编号: 776100
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(CC2(CO)CCOCC2)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: OCC1(CCOCC1)Cn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)15-18-6-3-14(20-15)16-19-7-8-21(16)11-17(12-22)4-9-23-10-5-17/h3,6-8,13,22H,4-5,9-12H2,1-2H3
• InChIKey: HBZWESVVMHPWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}methyl)oxan-4-yl]methanol
• IUPAC传统名: (4-{[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]methyl}oxan-4-yl)methanol
• 别名: (4-{[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.053743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.772614
• LogD (pH = 7.4): 1.7744759
• Log P: 1.7744997
• 摩尔折射率: 98.5955 cm^3
• 极化性: 34.471897 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.23
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5