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

• ChemBase编号: 577735
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: N1=C(CCC(=O)N1CCNc1nc(nc2c1CCNC2)N)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNc1nc(N)nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c20-19-23-16-12-21-9-8-14(16)18(24-19)22-10-11-26-17(27)7-6-15(25-26)13-4-2-1-3-5-13/h1-5,21H,6-12H2,(H3,20,22,23,24)
• InChIKey: ZAWKOXBZXQZGKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.343111
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6443403
• LogD (pH = 7.4): 0.08386047
• Log P: 0.70100546
• 摩尔折射率: 106.4725 cm^3
• 极化性: 38.902325 Å^3
• 极化表面积: 108.53 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: -0.23
• LOG S: -2.98
• 极化表面积: 107.14 Å^2
• 可自由旋转的化学键: 5