N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase编号: 468025
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-20(2)12-8-16(23)22(18-9-12)11-17(24)21(3)10-15-19-13-6-4-5-7-14(13)25-15/h4-9H,10-11H2,1-3H3
• InChIKey: PWJSWZBQPNPERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.579576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.658534
• LogD (pH = 7.4): 0.6585841
• Log P: 0.6585848
• 摩尔折射率: 97.2623 cm^3
• 极化性: 37.361015 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5