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

• ChemBase编号: 834102
• 分子式: C15H16ClN5OS
• 平均质量: 349.83844
• 单一同位素质量: 349.07640884
• SMILES: n12c(nc(c(c1=O)CN(Cc1c(nns1)C)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1c(Cl)nc2n(c1=O)cccc2C)Cc1snnc1C
• InChI: InChI=1S/C15H16ClN5OS/c1-9-5-4-6-21-14(9)17-13(16)11(15(21)22)7-20(3)8-12-10(2)18-19-23-12/h4-6H,7-8H2,1-3H3
• InChIKey: CPKOYNXOBNBEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-9-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-9-methyl-3-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}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): 1.2916081
• LogD (pH = 7.4): 1.9813256
• Log P: 2.0034742
• 摩尔折射率: 103.2812 cm^3
• 极化性: 34.30692 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.08
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4