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

• ChemBase编号: 782999
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-12(2)15-10-17(25(3)24-15)20(28)26-9-6-14-16(11-26)22-18(23-19(14)27)13-4-7-21-8-5-13/h4-5,7-8,10,12H,6,9,11H2,1-3H3,(H,22,23,27)
• InChIKey: MXUWKLVJWHDLBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.44
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7121665
• LogD (pH = 7.4): 0.70744807
• Log P: 0.7171672
• 摩尔折射率: 117.0939 cm^3
• 极化性: 39.02371 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.994253
• 质子受体: 5