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

• ChemBase编号: 400689
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(=O)n2c(nc1Cl)c(ccc2)C)CN(Cc1nc(on1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(C)C)Cc1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C17H20ClN5O2/c1-10(2)22(9-14-19-12(4)25-21-14)8-13-15(18)20-16-11(3)6-5-7-23(16)17(13)24/h5-7,10H,8-9H2,1-4H3
• InChIKey: UKPGKWIQQPYWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-({isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)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): 2.5393379
• LogD (pH = 7.4): 2.7009327
• Log P: 2.7034361
• 摩尔折射率: 108.3425 cm^3
• 极化性: 36.163624 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: 2.56
• LOG S: -4.02
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5