N,N-dimethyl-4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide

• ChemBase编号: 366025
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCC(=O)N(C)C)CC2
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-20(2)15(23)3-4-16(24)22-6-5-13-14(11-22)18-12-19-17(13)21-7-9-25-10-8-21/h12H,3-11H2,1-2H3
• InChIKey: KWGGIGWRDKKUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide
• 别名: N,N-dimethyl-4-[4-(4-morpholinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7281726
• LogD (pH = 7.4): -0.71155596
• Log P: -0.71133983
• 摩尔折射率: 94.6491 cm^3
• 极化性: 35.325035 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: -1.65
• LOG S: -1.63
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4