1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 542678
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCn1cncn1
• InChI: InChI=1S/C16H21N7O2/c24-15(2-4-23-12-17-10-20-23)22-3-1-13-14(9-22)18-11-19-16(13)21-5-7-25-8-6-21/h10-12H,1-9H2
• InChIKey: BPQWENZNJBEURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-morpholin-4-yl-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5407598
• LogD (pH = 7.4): -0.5239033
• Log P: -0.52368414
• 摩尔折射率: 104.416 cm^3
• 极化性: 34.13075 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.17
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4