2-amino-3-ethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 574384
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(C(F)(F)F)oc(c1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N5O2/c1-3-24-13-11(23-15(24)20)5-10(7-21-13)14(25)22-6-9-4-8(2)26-12(9)16(17,18)19/h4-5,7H,3,6H2,1-2H3,(H2,20,23)(H,22,25)
• InChIKey: UQDWOZSJTVATCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.164788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7458928
• LogD (pH = 7.4): 1.7810785
• Log P: 1.7815477
• 摩尔折射率: 88.6852 cm^3
• 极化性: 31.981659 Å^3
• 极化表面积: 98.97 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: 2
• Log P: 1.89
• LOG S: -4.17
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5