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

• ChemBase编号: 763264
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H20N8O2/c1-9-7-10(2)25-13(21-22-17(25)18-9)15(27)24-6-5-11-12(8-24)19-16(23(3)4)20-14(11)26/h7H,5-6,8H2,1-4H3,(H,19,20,26)
• InChIKey: KRXYCJNIFJUMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006253
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8226932
• LogD (pH = 7.4): -1.8066007
• Log P: -1.7968079
• 摩尔折射率: 103.0408 cm^3
• 极化性: 35.962124 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