N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 498258
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(nccc1c1ccncc1)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H21FN4O/c22-18-3-1-2-17(14-18)21(7-12-27-13-8-21)15-25-20-24-11-6-19(26-20)16-4-9-23-10-5-16/h1-6,9-11,14H,7-8,12-13,15H2,(H,24,25,26)
• InChIKey: DGQVXFVDNQYUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.326021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0700161
• LogD (pH = 7.4): 3.0927005
• Log P: 3.0929964
• 摩尔折射率: 103.4724 cm^3
• 极化性: 39.906075 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.82
• LOG S: -5.18
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5