2-methyl-5-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 857099
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1c(N2CC(CNc3nc(ncc3CCC)C)CC2)cnn(c1=O)C
• Canonical SMILES: CCCc1cnc(nc1NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O/c1-4-5-15-10-19-13(2)22-18(15)20-9-14-6-7-24(12-14)16-8-17(25)23(3)21-11-16/h8,10-11,14H,4-7,9,12H2,1-3H3,(H,19,20,22)
• InChIKey: ATMWVIQVQAOVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0236466
• LogD (pH = 7.4): 1.7457591
• Log P: 1.7710241
• 摩尔折射率: 102.2302 cm^3
• 极化性: 36.686428 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.8
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6