N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 462328
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-2-26-11-14(9-24-26)8-21-18-16-5-7-25(12-17(16)22-13-23-18)19(27)15-4-3-6-20-10-15/h3-4,6,9-11,13H,2,5,7-8,12H2,1H3,(H,21,22,23)
• InChIKey: MAVCWIZFZYOUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.997967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5254083
• LogD (pH = 7.4): 0.5519201
• Log P: 0.55226576
• 摩尔折射率: 115.6091 cm^3
• 极化性: 37.85744 Å^3
• 极化表面积: 88.83 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: 1
• Log P: -0.51
• LOG S: -2.72
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5