4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)butan-1-one

• ChemBase编号: 344844
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(CC1)nccc2)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)cccn3)nc2c1nccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-16(15-29-2)27-20(25-19-7-5-12-24-22(19)27)8-3-9-21(28)26-13-10-18-17(14-26)6-4-11-23-18/h4-7,11-12,16H,3,8-10,13-15H2,1-2H3
• InChIKey: LLEKNPBBPQZCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)butan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 6-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5889436
• LogD (pH = 7.4): 1.6116892
• Log P: 1.6119875
• 摩尔折射率: 109.8613 cm^3
• 极化性: 43.128258 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.53
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7