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

• ChemBase编号: 595805
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n12c(nc(c(c1=O)CN(Cc1nc(on1)CCC)CC)Cl)c(ccc2)C
• Canonical SMILES: CCCc1onc(n1)CN(Cc1c(Cl)nc2n(c1=O)cccc2C)CC
• InChI: InChI=1S/C18H22ClN5O2/c1-4-7-15-20-14(22-26-15)11-23(5-2)10-13-16(19)21-17-12(3)8-6-9-24(17)18(13)25/h6,8-9H,4-5,7,10-11H2,1-3H3
• InChIKey: FTZBDHNNPJOEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-3-({ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-3-({ethyl[(5-propyl-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): 3.2592356
• LogD (pH = 7.4): 3.360691
• Log P: 3.3621507
• 摩尔折射率: 113.1516 cm^3
• 极化性: 37.99536 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.43
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 7