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

• ChemBase编号: 431838
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCn1nnnc1C
• InChI: InChI=1S/C16H22N8O2/c1-12-19-20-21-24(12)5-3-15(25)23-4-2-13-14(10-23)17-11-18-16(13)22-6-8-26-9-7-22/h11H,2-10H2,1H3
• InChIKey: IOWFXAYMODZZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.7793272
• LogD (pH = 7.4): -0.76271003
• Log P: -0.7624939
• 摩尔折射率: 108.2558 cm^3
• 极化性: 35.065083 Å^3
• 极化表面积: 102.16 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: 0
• Log P: -1.02
• LOG S: -2.25
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 4