3-ethyl-6-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 346614
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(CC1)ccc(c3)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)cc(cc2)F
• InChI: InChI=1S/C18H18FN5O/c1-2-24-16-15(22-18(24)20)8-12(9-21-16)17(25)23-6-5-11-3-4-14(19)7-13(11)10-23/h3-4,7-9H,2,5-6,10H2,1H3,(H2,20,22)
• InChIKey: YVZLHCRXZITIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(7-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.014559
• LogD (pH = 7.4): 2.0496893
• Log P: 2.0501578
• 摩尔折射率: 93.5936 cm^3
• 极化性: 34.723682 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.35
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2