N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 792648
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1c2[nH]ccc2ccc1NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20FN3O/c20-16-3-1-2-15(12-16)19(7-10-24-11-8-19)13-22-17-5-4-14-6-9-21-18(14)23-17/h1-6,9,12H,7-8,10-11,13H2,(H2,21,22,23)
• InChIKey: WMBTYVYTUGKBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.506543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6910841
• LogD (pH = 7.4): 3.34329
• Log P: 3.3653266
• 摩尔折射率: 93.4505 cm^3
• 极化性: 35.285973 Å^3
• 极化表面积: 49.94 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: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.47
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4