9-methoxy-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 531944
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H29N5O4/c1-34-22-17-23(32)31-16-15-29(14-9-21(31)24(22)25(33)30-12-2-3-13-30)18-19-5-7-20(8-6-19)35-26-27-10-4-11-28-26/h4-8,10-11,17H,2-3,9,12-16,18H2,1H3
• InChIKey: HLRMDEHCSJQTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[4-(2-pyrimidinyloxy)benzyl]-10-(1-pyrrolidinylcarbonyl)-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): -0.48533648
• LogD (pH = 7.4): 0.97437453
• Log P: 1.1679927
• 摩尔折射率: 134.191 cm^3
• 极化性: 50.31735 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.63
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5