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

• ChemBase编号: 426749
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: [nH]1c(=O)c2c(nc1NCc1nc(cs1)c1ccc(cc1)F)CNCC2
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C17H16FN5OS/c18-11-3-1-10(2-4-11)14-9-25-15(21-14)8-20-17-22-13-7-19-6-5-12(13)16(24)23-17/h1-4,9,19H,5-8H2,(H2,20,22,23,24)
• InChIKey: AURVKGYUTHLGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1070938
• LogD (pH = 7.4): 0.6074461
• Log P: 1.2123404
• 摩尔折射率: 93.4721 cm^3
• 极化性: 36.356476 Å^3
• 极化表面积: 78.41 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: 3
• Log P: 2.62
• LOG S: -4.04
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4