1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 337283
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)ccc(c2)F)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cc(cc3)F)nc2c1nccc2)C
• InChI: InChI=1S/C23H27FN4O2/c1-16(15-30-2)28-21(26-20-5-4-11-25-23(20)28)6-3-7-22(29)27-12-10-17-8-9-19(24)13-18(17)14-27/h4-5,8-9,11,13,16H,3,6-7,10,12,14-15H2,1-2H3
• InChIKey: GCIHOTQAAUFEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 7-fluoro-2-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.942325
• LogD (pH = 7.4): 2.9425356
• Log P: 2.9425385
• 摩尔折射率: 112.8124 cm^3
• 极化性: 43.68608 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7