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

• ChemBase编号: 315302
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3cnccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H16N6O2/c1-10-7-13(22-21-10)17(25)23-6-4-12-14(9-23)19-15(20-16(12)24)11-3-2-5-18-8-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: VHMMQQWRMFDMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methyl-2H-pyrazole-3-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-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: 8.898452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65206254
• LogD (pH = 7.4): -0.6622375
• Log P: -0.650031
• 摩尔折射率: 92.6765 cm^3
• 极化性: 33.603024 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.48
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2