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

• ChemBase编号: 683991
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCOC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCOC1)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-12(24)23-8-5-14-16(10-23)21-18(15-4-2-3-7-19-15)22-17(14)20-13-6-9-25-11-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,20,21,22)
• InChIKey: ZPYVSNKYOYANBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxolan-3-yl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-[4-(oxolan-3-ylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-(2-pyridinyl)-N-(tetrahydro-3-furanyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.252897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0101892
• LogD (pH = 7.4): 1.011608
• Log P: 1.0116261
• 摩尔折射率: 105.3232 cm^3
• 极化性: 36.081093 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.56
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3