N-ethyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 664741
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(cc1=O)N1CCCN(CC1)C)CC1CCCO1
• InChI: InChI=1S/C19H31N5O3/c1-3-22(14-17-6-4-11-27-17)19(26)15-24-18(25)12-16(13-20-24)23-8-5-7-21(2)9-10-23/h12-13,17H,3-11,14-15H2,1-2H3
• InChIKey: PZFGOKBRTXGMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593572
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.72659
• LogD (pH = 7.4): -2.0770607
• Log P: -0.59680444
• 摩尔折射率: 106.1708 cm^3
• 极化性: 39.82774 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.85
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6