7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 715162
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-13(11-25-8-3-7-21-25)19(27)24-9-5-15-16(12-24)22-17(23-18(15)26)14-4-2-6-20-10-14/h2-4,6-8,10,13H,5,9,11-12H2,1H3,(H,22,23,26)
• InChIKey: RJEGBIDBXFBNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-methyl-3-(pyrazol-1-yl)propanoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02068934
• LogD (pH = 7.4): 0.011999435
• Log P: 0.022673192
• 摩尔折射率: 111.5258 cm^3
• 极化性: 37.550762 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4