9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 404383
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccs1)C)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C23H29N5O3S/c1-17-6-14-32-20(17)16-26-11-5-18-22(19(31-2)15-21(29)28(18)13-12-26)23(30)24-7-3-9-27-10-4-8-25-27/h4,6,8,10,14-15H,3,5,7,9,11-13,16H2,1-2H3,(H,24,30)
• InChIKey: QCIULJHNUAIYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(3-methyl-2-thienyl)methyl]-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.055337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3506585
• LogD (pH = 7.4): 0.3956618
• Log P: 0.99879974
• 摩尔折射率: 138.6911 cm^3
• 极化性: 47.488857 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.45
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7