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

• ChemBase编号: 405208
• 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)CCCn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCCn1cnnn1
• InChI: InChI=1S/C16H22N8O2/c25-15(2-1-4-24-12-19-20-21-24)23-5-3-13-14(10-23)17-11-18-16(13)22-6-8-26-9-7-22/h11-12H,1-10H2
• InChIKey: IQYFIBZGNFIVKZ-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]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 4-morpholin-4-yl-7-[4-(1H-tetrazol-1-yl)butanoyl]-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): -0.6137303
• LogD (pH = 7.4): -0.59711355
• Log P: -0.5968974
• 摩尔折射率: 108.5701 cm^3
• 极化性: 35.140667 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.04
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5