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

• ChemBase编号: 436994
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1c(=O)n(ncc1N1CCN(c2c3c(ncn2)CNCC3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H21N7O/c1-21-15(24)8-12(9-20-21)22-4-6-23(7-5-22)16-13-2-3-17-10-14(13)18-11-19-16/h8-9,11,17H,2-7,10H2,1H3
• InChIKey: HEQVNTWVPKRBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5905855
• LogD (pH = 7.4): -0.8752498
• Log P: -0.3087774
• 摩尔折射率: 94.1136 cm^3
• 极化性: 33.89258 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2