7-{4-[(dipropylamino)methyl]benzoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 723376
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1ccc(CN(CCC)CCC)cc1)CC2
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]c2=O)CCC
• InChI: InChI=1S/C21H28N4O2/c1-3-10-24(11-4-2)13-16-5-7-17(8-6-16)21(27)25-12-9-18-19(14-25)22-15-23-20(18)26/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23,26)
• InChIKey: XBCFTCMAHHHKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(dipropylamino)methyl]benzoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{4-[(dipropylamino)methyl]benzoyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{4-[(dipropylamino)methyl]benzoyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.200467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.40627
• LogD (pH = 7.4): -0.23408134
• Log P: 1.3081894
• 摩尔折射率: 108.6039 cm^3
• 极化性: 40.699978 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7