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

• ChemBase编号: 536013
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: [nH]1c(=O)c2c(nc1NCc1cn(nc1)c1cc(OC)ccc1)CNCC2
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-26-14-4-2-3-13(7-14)24-11-12(9-21-24)8-20-18-22-16-10-19-6-5-15(16)17(25)23-18/h2-4,7,9,11,19H,5-6,8,10H2,1H3,(H2,20,22,23,25)
• InChIKey: ADWHROMNIYNMDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 96.86 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.103851
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0871694
• LogD (pH = 7.4): -0.37211666
• Log P: 0.23425223
• 摩尔折射率: 98.781 cm^3
• 极化性: 37.55596 Å^3
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 5