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

• ChemBase编号: 677039
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: [nH]1c(=O)c2c(nc1NCc1c(n[nH]c1)c1ccc(cc1)OC)CNCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-26-13-4-2-11(3-5-13)16-12(9-21-24-16)8-20-18-22-15-10-19-7-6-14(15)17(25)23-18/h2-5,9,19H,6-8,10H2,1H3,(H,21,24)(H2,20,22,23,25)
• InChIKey: QPLXWEWELUJJDF-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 9.103861
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8363125
• LogD (pH = 7.4): -0.12067731
• Log P: 0.4856799
• 摩尔折射率: 98.8709 cm^3
• 极化性: 38.225487 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.51
• LOG S: -3.06
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5