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

• ChemBase编号: 544399
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCCn1nnnc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CCCn1cnnn1
• InChI: InChI=1S/C16H25N9O/c1-22(2)15-12-7-9-24(10-13(12)18-16(19-15)23(3)4)14(26)6-5-8-25-11-17-20-21-25/h11H,5-10H2,1-4H3
• InChIKey: CCPQWIONGBHQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[4-(1H-tetrazol-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.13845858
• LogD (pH = 7.4): 0.39445478
• Log P: 0.4084329
• 摩尔折射率: 113.8702 cm^3
• 极化性: 36.27825 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6