9-methoxy-7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 433842
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H26N6O3S/c1-34-21-15-22(32)31-13-12-29(17-18-5-2-10-30(18)25-26-8-4-9-27-25)11-7-20(31)23(21)24(33)28-16-19-6-3-14-35-19/h2-6,8-10,14-15H,7,11-13,16-17H2,1H3,(H,28,33)
• InChIKey: JAJYQPIFERNFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-3-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-N-(2-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07186636
• LogD (pH = 7.4): 1.4185919
• Log P: 1.5571063
• 摩尔折射率: 146.6449 cm^3
• 极化性: 50.764507 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.67
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6