N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 575738
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H31N5O3S/c1-33-22-16-23(31)30-15-14-28(17-19-4-6-20(34-2)7-5-19)12-8-21(30)24(22)25(32)27-9-3-11-29-13-10-26-18-29/h4-7,10,13,16,18H,3,8-9,11-12,14-15,17H2,1-2H3,(H,27,32)
• InChIKey: JSPLWBMQQPHDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[4-(methylthio)benzyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2660646
• LogD (pH = 7.4): 0.6309644
• Log P: 0.8780601
• 摩尔折射率: 138.467 cm^3
• 极化性: 51.941105 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.66
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7