2-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 850519
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)6-14-17-7-11-8-21(9-13(11)18-14)16(23)12-4-5-15(22)20(3)19-12/h4-5,7,10H,6,8-9H2,1-3H3
• InChIKey: YNLJKKMNEHHETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridazin-3-one
• 别名: 6-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2040892
• LogD (pH = 7.4): 1.2041558
• Log P: 1.2041566
• 摩尔折射率: 86.4548 cm^3
• 极化性: 32.036476 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.68
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3