2-({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 540801
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: [nH]1c(=O)c2c(nc1NCc1nc(sc1)c1cc(ccc1)C)CNCC2
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H19N5OS/c1-11-3-2-4-12(7-11)17-21-13(10-25-17)8-20-18-22-15-9-19-6-5-14(15)16(24)23-18/h2-4,7,10,19H,5-6,8-9H2,1H3,(H2,20,22,23,24)
• InChIKey: UZTNASPNECHBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-({[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.101637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7366516
• LogD (pH = 7.4): 0.9781741
• Log P: 1.5835919
• 摩尔折射率: 108.7851 cm^3
• 极化性: 37.773006 Å^3
• 极化表面积: 78.41 Å^2