7-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 761908
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H21N5O2/c1-10(2)14-17-5-7-21(14)11(3)16(23)20-6-4-12-13(8-20)18-9-19-15(12)22/h5,7,9-11H,4,6,8H2,1-3H3,(H,18,19,22)
• InChIKey: PUJFMFUZYYPNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2-isopropylimidazol-1-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.366975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7805851
• LogD (pH = 7.4): 0.033415493
• Log P: 0.17017055
• 摩尔折射率: 86.3319 cm^3
• 极化性: 32.48453 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.93
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3