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

• ChemBase编号: 489675
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: n12c(nc(c(c1=O)CN(CCc1c(ncs1)C)C)Cl)c(ccc2)C
• Canonical SMILES: CN(Cc1c(Cl)nc2n(c1=O)cccc2C)CCc1scnc1C
• InChI: InChI=1S/C17H19ClN4OS/c1-11-5-4-7-22-16(11)20-15(18)13(17(22)23)9-21(3)8-6-14-12(2)19-10-24-14/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: DKOBUKONZGSLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-9-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-chloro-9-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-chloro-9-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]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): 0.010092016
• LogD (pH = 7.4): 1.7567202
• Log P: 2.3621905
• 摩尔折射率: 109.057 cm^3
• 极化性: 36.87663 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.96
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5