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

• ChemBase编号: 761426
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: n12c(nc(c(c1=O)CN(Cc1c(ccs1)C)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1c(Cl)nc2n(c1=O)cccc2C)Cc1sccc1C
• InChI: InChI=1S/C17H18ClN3OS/c1-11-6-8-23-14(11)10-20(3)9-13-15(18)19-16-12(2)5-4-7-21(16)17(13)22/h4-8H,9-10H2,1-3H3
• InChIKey: SNWCEZYJYKKGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-9-methyl-3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-9-methyl-3-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 摩尔折射率: 106.5387 cm^3
• 极化性: 35.97198 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4745651
• LogD (pH = 7.4): 3.1545615
• Log P: 3.5772297

Provided by Chembridge

• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.02