5-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 856082
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc(c(c1NCC1CN(c2cc(=O)n(nc2)C)CC1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCC1CCN(C1)c1cnn(c(=O)c1)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12-13(2)21-18(23(3)4)22-17(12)19-9-14-6-7-25(11-14)15-8-16(26)24(5)20-10-15/h8,10,14H,6-7,9,11H2,1-5H3,(H,19,21,22)
• InChIKey: YVOJVEPIWZQZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[3-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)pyrrolidin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6644834
• LogD (pH = 7.4): 0.6472688
• Log P: 1.0451444
• 摩尔折射率: 107.3699 cm^3
• 极化性: 37.83447 Å^3
• 极化表面积: 76.96 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5