4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-(thian-4-yl)butanamide

• ChemBase编号: 764272
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N(C1CCSCC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N(C2CCSCC2)C)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O2S/c1-15(14-26-3)24-18(22-17-6-5-11-21-20(17)24)7-4-8-19(25)23(2)16-9-12-27-13-10-16/h5-6,11,15-16H,4,7-10,12-14H2,1-3H3
• InChIKey: OYAXUFBPDUPZAS-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]-N-methyl-N-(thian-4-yl)butanamide
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-(thian-4-yl)butanamide
• 别名: 4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8879216
• LogD (pH = 7.4): 1.8881325
• Log P: 1.8881351
• 摩尔折射率: 109.1269 cm^3
• 极化性: 43.02451 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8