methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 594954
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCC1N(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCC2CCCN2C)cc(=O)n2c1CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C26H31N5O5/c1-28-10-5-6-18(28)9-15-36-21-16-23(32)31-14-13-29(12-8-20(31)24(21)26(34)35-2)25(33)19-17-30-11-4-3-7-22(30)27-19/h3-4,7,11,16-18H,5-6,8-10,12-15H2,1-2H3
• InChIKey: MQNKAUXCAVGYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-9-[2-(1-methyl-2-pyrrolidinyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1207395
• LogD (pH = 7.4): -2.0324016
• Log P: 0.31836864
• 摩尔折射率: 136.8836 cm^3
• 极化性: 50.8511 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.31
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6