2-chloro-3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 404873
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: n12c(nc(c(c1=O)CN(Cc1nc(no1)C1CC1)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1c(Cl)nc2n(c1=O)cccc2C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H18ClN5O2/c1-10-4-3-7-23-16(10)20-14(18)12(17(23)24)8-22(2)9-13-19-15(21-25-13)11-5-6-11/h3-4,7,11H,5-6,8-9H2,1-2H3
• InChIKey: RZHHLKZAIJCNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-{[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.388696
• LogD (pH = 7.4): 2.6536736
• Log P: 2.6583548
• 摩尔折射率: 106.5743 cm^3
• 极化性: 35.44823 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.23
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5