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

• ChemBase编号: 830665
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C(n1nccc1)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)n1cccn1
• InChI: InChI=1S/C18H27N7O/c1-6-15(25-10-7-9-19-25)17(26)24-11-8-13-14(12-24)20-18(23(4)5)21-16(13)22(2)3/h7,9-10,15H,6,8,11-12H2,1-5H3
• InChIKey: AETJQYMYBCXKTC-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]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[2-(1H-pyrazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4754654
• LogD (pH = 7.4): 2.0084612
• Log P: 2.0224397
• 摩尔折射率: 114.8605 cm^3
• 极化性: 37.96431 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5