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

• ChemBase编号: 393680
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C16H16N8O2/c25-14(5-8-24-10-18-21-22-24)23-7-4-11-13(9-23)19-15(20-16(11)26)12-3-1-2-6-17-12/h1-3,6,10H,4-5,7-9H2,(H,19,20,26)
• InChIKey: HDUZUYFDKOUNME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691445
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1837304
• LogD (pH = 7.4): -1.2019918
• Log P: -1.1828569
• 摩尔折射率: 105.1525 cm^3
• 极化性: 34.049377 Å^3
• 极化表面积: 118.26 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: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 122.55 Å^2
• 可自由旋转的化学键: 4