1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4-diazepan-5-one

• ChemBase编号: 433752
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(=O)NCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNC(=O)CC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H27N5O3/c1-14(13-27-2)24-16(22-15-5-4-9-21-19(15)24)6-3-7-18(26)23-11-8-17(25)20-10-12-23/h4-5,9,14H,3,6-8,10-13H2,1-2H3,(H,20,25)
• InChIKey: OUIRREWZMIQIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4-diazepan-5-one
• 别名: 1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.357602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0045338776
• LogD (pH = 7.4): -0.0043233056
• Log P: -0.0043205773
• 摩尔折射率: 100.2077 cm^3
• 极化性: 39.35365 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -0.74
• LOG S: -3.2
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7