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

• ChemBase编号: 653899
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5OS/c1-19-18-21-15(12-25-18)11-23-17(24)8-16(9-20-23)22-7-6-13-4-2-3-5-14(13)10-22/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,19,21)
• InChIKey: VIFDBBFDINSESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.679266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9658319
• LogD (pH = 7.4): 1.9881612
• Log P: 1.988454
• 摩尔折射率: 101.4399 cm^3
• 极化性: 36.708935 Å^3
• 极化表面积: 60.83 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: 1
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4