N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 618605
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H26N6O2S/c1-14-20-15(13-27-14)11-22(3)18(26)12-24-17(25)9-16(10-19-24)23-6-4-5-21(2)7-8-23/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: MWBGOHKKZSUZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.587529
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9151666
• LogD (pH = 7.4): -2.2646675
• Log P: -0.7843989
• 摩尔折射率: 106.907 cm^3
• 极化性: 39.809067 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.13
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5