2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 724626
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCc2c(C1)ncnc2N(C)C)n1cnnn1
• InChI: InChI=1S/C17H18N8O2/c1-23(2)16-12-5-6-24(8-14(12)18-9-19-16)17(27)13-7-11(3-4-15(13)26)25-10-20-21-22-25/h3-4,7,9-10,26H,5-6,8H2,1-2H3
• InChIKey: WKGNZQNVJCLIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.624678
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2587553
• LogD (pH = 7.4): 1.2546786
• Log P: 1.2799218
• 摩尔折射率: 102.652 cm^3
• 极化性: 36.570183 Å^3
• 极化表面积: 113.16 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: 7
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.23
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 3