1-[4-(methylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 396563
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(nc2c(c1NC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C15H17N5O/c1-10(21)20-8-6-11-13(9-20)18-15(19-14(11)16-2)12-5-3-4-7-17-12/h3-5,7H,6,8-9H2,1-2H3,(H,16,18,19)
• InChIKey: AVZJAVZZGAEFAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1687539
• LogD (pH = 7.4): 1.1704303
• Log P: 1.1704516
• 摩尔折射率: 91.7131 cm^3
• 极化性: 30.58531 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.53
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2