9-methoxy-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-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: 617919
• 分子式: C27H26N6O4
• 平均质量: 498.53314
• 单一同位素质量: 498.20155334
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nn3c(c1)nccc3)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C27H26N6O4/c1-37-22-16-24(34)32-14-13-30(26(35)20-15-23-28-9-4-10-33(23)29-20)12-8-21(32)25(22)27(36)31-11-7-18-5-2-3-6-19(18)17-31/h2-6,9-10,15-16H,7-8,11-14,17H2,1H3
• InChIKey: XUMQYLFLYZQSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-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)-9-methoxy-3-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69316417
• LogD (pH = 7.4): 0.69316673
• Log P: 0.6931668
• 摩尔折射率: 149.3938 cm^3
• 极化性: 51.0854 Å^3
• 极化表面积: 100.35 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: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.38
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 2