7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 858648
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H20N8O2/c1-9-7-10(2)25-17(18-9)20-13(22-25)15(27)24-6-5-11-12(8-24)19-16(23(3)4)21-14(11)26/h7H,5-6,8H2,1-4H3,(H,19,21,26)
• InChIKey: QIHDVBZQMBXXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006242
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4690001
• LogD (pH = 7.4): 0.48297065
• Log P: 0.4930624
• 摩尔折射率: 111.8236 cm^3
• 极化性: 35.949757 Å^3
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.79
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 2