2-amino-7-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 442482
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H16N6O2S/c1-21-12(7-10(20-21)13-3-2-6-25-13)15(24)22-5-4-9-11(8-22)18-16(17)19-14(9)23/h2-3,6-7H,4-5,8H2,1H3,(H3,17,18,19,23)
• InChIKey: IRWZLOJFMYATOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22743577
• LogD (pH = 7.4): 0.23150934
• Log P: 0.23961775
• 摩尔折射率: 105.2403 cm^3
• 极化性: 35.66849 Å^3
• 极化表面积: 105.61 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 2