2-methyl-3-[2-(methylamino)ethyl]-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 123462
• 分子式: C12H19N3O
• 平均质量: 221.29876
• 单一同位素质量: 221.15281224
• SMILES: c1(=O)n2c(nc(c1CCNC)C)CCCC2
• Canonical SMILES: CNCCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C12H19N3O/c1-9-10(6-7-13-2)12(16)15-8-4-3-5-11(15)14-9/h13H,3-8H2,1-2H3
• InChIKey: RAYOJSQPABNWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(methylamino)ethyl]-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-methyl-3-[2-(methylamino)ethyl]-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-methyl-3-(2-(methylamino)ethyl)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

登记号

• PubChem SID: 162217815
• PubChem CID: 39347502

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8968396
• LogD (pH = 7.4): -2.1292975
• Log P: 0.3173756
• 摩尔折射率: 64.8807 cm^3
• 极化性: 24.594286 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true