N-{1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopentan-2-yl}acetamide

• ChemBase编号: 534476
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12c(nc(nc1CN(C(=O)C(NC(=O)C)CCC)CC2)C)N(C)C
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)NC(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-6-7-14(20-12(3)23)17(24)22-9-8-13-15(10-22)18-11(2)19-16(13)21(4)5/h14H,6-10H2,1-5H3,(H,20,23)
• InChIKey: XERAGPCZWUXKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopentan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopentan-2-yl}acetamide
• 别名: N-(1-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}butyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.591793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0308355
• LogD (pH = 7.4): 1.2222698
• Log P: 1.2253551
• 摩尔折射率: 94.1125 cm^3
• 极化性: 35.245518 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5