2-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 336989
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: n12c(nc(cc1=O)Cn1c(=O)cc(cn1)N1CCOCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C17H16ClN5O3/c18-12-1-2-15-20-13(7-16(24)22(15)10-12)11-23-17(25)8-14(9-19-23)21-3-5-26-6-4-21/h1-2,7-10H,3-6,11H2
• InChIKey: CBXDSLGGVXXXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 7-chloro-2-[(4-morpholin-4-yl-6-oxopyridazin-1(6H)-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1042279
• LogD (pH = 7.4): 0.104228474
• Log P: 0.10422848
• 摩尔折射率: 100.3731 cm^3
• 极化性: 35.808743 Å^3
• 极化表面积: 77.81 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: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3