7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 858009
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n12c(nc(cc1=O)CN(C(c1nc(sc1C)C)C)C)ccc(c2)Cl
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H19ClN4OS/c1-10(17-11(2)24-12(3)19-17)21(4)9-14-7-16(23)22-8-13(18)5-6-15(22)20-14/h5-8,10H,9H2,1-4H3
• InChIKey: GVZHMZIFAPXLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 7-chloro-2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8773386
• LogD (pH = 7.4): 2.68208
• Log P: 2.7129996
• 摩尔折射率: 100.0246 cm^3
• 极化性: 36.864536 Å^3
• 极化表面积: 48.8 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4