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

• ChemBase编号: 716962
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCn1nnc3c1cccc3)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H21N7O2/c1-23(2)18-19-14-11-24(9-7-12(14)17(27)20-18)16(26)8-10-25-15-6-4-3-5-13(15)21-22-25/h3-6H,7-11H2,1-2H3,(H,19,20,27)
• InChIKey: PQBZOUCCSCJVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09870063
• LogD (pH = 7.4): 0.12036203
• Log P: 0.13024387
• 摩尔折射率: 111.6185 cm^3
• 极化性: 38.464783 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4