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

• ChemBase编号: 554221
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)Cn1nnnc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H20N8O/c1-24(2)18-14-8-9-25(16(27)11-26-12-19-22-23-26)10-15(14)20-17(21-18)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
• InChIKey: RSHUPSNKIJFMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N,N-dimethyl-2-phenyl-7-(1H-tetrazol-1-ylacetyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6262931
• LogD (pH = 7.4): 1.6603599
• Log P: 1.660812
• 摩尔折射率: 125.4523 cm^3
• 极化性: 37.98891 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.89
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4