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

• ChemBase编号: 746152
• 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(n1ncc(c1)C)C)CC2)N(C)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)C
• InChI: InChI=1S/C18H27N7O/c1-12-9-19-25(10-12)13(2)17(26)24-8-7-14-15(11-24)20-18(23(5)6)21-16(14)22(3)4/h9-10,13H,7-8,11H2,1-6H3
• InChIKey: CEEWWRUFVWRZFU-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-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-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): 1.4663727
• LogD (pH = 7.4): 1.9993604
• Log P: 2.0133388
• 摩尔折射率: 115.3777 cm^3
• 极化性: 37.888344 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4