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

• ChemBase编号: 568793
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCc1occc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccco1)C
• InChI: InChI=1S/C15H18N4O2/c1-10-17-14-9-19(11(2)20)6-5-13(14)15(18-10)16-8-12-4-3-7-21-12/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: SIOGITMGRGCWPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.107725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.759105
• LogD (pH = 7.4): 0.95208937
• Log P: 0.9552031
• 摩尔折射率: 80.4588 cm^3
• 极化性: 29.448204 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3