2-({3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 840667
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: [nH]1c(=O)c2c(nc1NCCCn1c(ncc1)C(C)C)CNCC2
• Canonical SMILES: CC(c1nccn1CCCNc1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)14-18-7-9-22(14)8-3-5-19-16-20-13-10-17-6-4-12(13)15(23)21-16/h7,9,11,17H,3-6,8,10H2,1-2H3,(H2,19,20,21,23)
• InChIKey: RNKMHMCHMFIMFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115793
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.379408
• LogD (pH = 7.4): -0.8493752
• Log P: -0.086489335
• 摩尔折射率: 89.7915 cm^3
• 极化性: 33.83459 Å^3
• 极化表面积: 83.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.33
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6