7-[2-methyl-2-(naphthalen-1-yloxy)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 854362
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(Oc1c3c(ccc1)cccc3)(C)C)CC2
• Canonical SMILES: O=C(C(Oc1cccc2c1cccc2)(C)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H21N3O3/c1-21(2,27-18-9-5-7-14-6-3-4-8-15(14)18)20(26)24-11-10-16-17(12-24)22-13-23-19(16)25/h3-9,13H,10-12H2,1-2H3,(H,22,23,25)
• InChIKey: VPRGSBLIVXVUFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9628811
• LogD (pH = 7.4): 1.958804
• Log P: 1.962949
• 摩尔折射率: 102.465 cm^3
• 极化性: 40.20985 Å^3
• 极化表面积: 71.0 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: 2.38
• LOG S: -3.88
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3