3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 320921
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nc3n(c1)cccc3)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C28H27N5O4/c1-37-23-16-25(34)33-15-14-30(27(35)21-18-31-11-5-4-8-24(31)29-21)13-10-22(33)26(23)28(36)32-12-9-19-6-2-3-7-20(19)17-32/h2-8,11,16,18H,9-10,12-15,17H2,1H3
• InChIKey: NHWOAMUGGXXTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7952545
• LogD (pH = 7.4): 0.7996868
• Log P: 0.7997436
• 摩尔折射率: 141.5566 cm^3
• 极化性: 51.961365 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.74
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 2