N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 514020
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(oc(cc1)C)C(CNc1nc2[nH]ccc2cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C16H20N4O/c1-11-4-6-14(21-11)13(20(2)3)10-18-15-7-5-12-8-9-17-16(12)19-15/h4-9,13H,10H2,1-3H3,(H2,17,18,19)
• InChIKey: ZYWDBZHBDIBHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N~1~,N~1~-dimethyl-1-(5-methyl-2-furyl)-N~2~-1H-pyrrolo[2,3-b]pyridin-6-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.506284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42335328
• LogD (pH = 7.4): 1.5556313
• Log P: 2.3517258
• 摩尔折射率: 85.29 cm^3
• 极化性: 32.226643 Å^3
• 极化表面积: 57.09 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -2.58
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 5