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

• ChemBase编号: 502490
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(n3nccc3)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H20N6O2/c1-23(2)19-21-15-12-24(11-8-13(15)17(26)22-19)18(27)14-6-3-4-7-16(14)25-10-5-9-20-25/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: DVXPDMXVPCXLLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68065256
• LogD (pH = 7.4): 0.69713795
• Log P: 0.70693684
• 摩尔折射率: 103.2363 cm^3
• 极化性: 38.202217 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3