2-amino-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 636662
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c12n(nc(c1)C(=O)N1Cc3c(c(=O)[nH]c(n3)N)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H17N7O2/c1-8-5-9(2)23-13(18-8)6-11(21-23)15(25)22-4-3-10-12(7-22)19-16(17)20-14(10)24/h5-6H,3-4,7H2,1-2H3,(H3,17,19,20,24)
• InChIKey: LXLCLCXYNBHFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(5,7-dimethylpyrazolo[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: 9.080905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53381383
• LogD (pH = 7.4): -0.5300621
• Log P: -0.52195853
• 摩尔折射率: 101.8901 cm^3
• 极化性: 33.11509 Å^3
• 极化表面积: 117.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.3
• 极化表面积: 122.27 Å^2
• 可自由旋转的化学键: 1