2-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 627867
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1([nH]c(=O)c2c(n1)CNCC2)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)Nc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N6O/c1-12(13-5-2-3-6-16(13)24-10-4-8-20-24)21-18-22-15-11-19-9-7-14(15)17(25)23-18/h2-6,8,10,12,19H,7,9,11H2,1H3,(H2,21,22,23,25)
• InChIKey: XBMZXLYBUUBHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.099421
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5145795
• LogD (pH = 7.4): 0.20209247
• Log P: 0.8064686
• 摩尔折射率: 96.7366 cm^3
• 极化性: 36.874294 Å^3
• 极化表面积: 83.34 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: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4