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

• ChemBase编号: 589532
• 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)CCc1nc([nH]n1)N)CC2)N(C)C
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C16H25N9O/c1-23(2)14-10-7-8-25(9-11(10)18-16(20-14)24(3)4)13(26)6-5-12-19-15(17)22-21-12/h5-9H2,1-4H3,(H3,17,19,21,22)
• InChIKey: ACOSZUMKVMURKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.45594
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5544883
• LogD (pH = 7.4): 1.0826204
• Log P: 1.1326251
• 摩尔折射率: 103.4075 cm^3
• 极化性: 36.42479 Å^3
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.23
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 5