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

• ChemBase编号: 738104
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H17N5O3/c1-26-16-5-3-2-4-15(16)23-9-12(8-21-23)18(25)22-7-6-13-14(10-22)19-11-20-17(13)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,20,24)
• InChIKey: YQCFOZVRFMFDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23729861
• LogD (pH = 7.4): 0.23321524
• Log P: 0.23736024
• 摩尔折射率: 96.3409 cm^3
• 极化性: 35.921135 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.16
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3