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

• ChemBase编号: 668568
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c12c(nc(nc1NCCOC(C)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(OCCNc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)21-8-6-16-15-13-5-7-19(12(4)20)9-14(13)17-11(3)18-15/h10H,5-9H2,1-4H3,(H,16,17,18)
• InChIKey: IPQBIEMHJFBZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(propan-2-yloxy)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-isopropoxyethyl)amino]-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(2-isopropoxyethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.724312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.605454
• LogD (pH = 7.4): 0.8115955
• Log P: 0.81497884
• 摩尔折射率: 83.6662 cm^3
• 极化性: 31.039944 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 0.7
• LOG S: -1.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5