2-amino-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 785378
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H20N6O2/c1-21-13(9-4-2-3-5-11(9)20-21)15(24)22-7-6-10-12(8-22)18-16(17)19-14(10)23/h2-8H2,1H3,(H3,17,18,19,23)
• InChIKey: CBIGOSCFEFPADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25721076
• LogD (pH = 7.4): -0.25255287
• Log P: -0.24443582
• 摩尔折射率: 100.6446 cm^3
• 极化性: 32.56356 Å^3
• 极化表面积: 105.61 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.58
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 1