2-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 592474
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(c3nc(Cn4c(=O)cc(cn4)N(C)C)cs3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1csc(n1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H26N4OS/c1-23(2)17-6-18(25)24(21-10-17)11-16-12-26-19(22-16)20-7-13-3-14(8-20)5-15(4-13)9-20/h6,10,12-15H,3-5,7-9,11H2,1-2H3
• InChIKey: LWZIECLVVJPZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}-5-(dimethylamino)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7897089
• LogD (pH = 7.4): 2.7932062
• Log P: 2.793251
• 摩尔折射率: 104.0359 cm^3
• 极化性: 39.25566 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4