N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 487404
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H27N5O3/c1-15-5-6-17(27-15)13-22(3)19(26)14-24-18(25)11-16(12-20-24)23-8-4-7-21(2)9-10-23/h5-6,11-12H,4,7-10,13-14H2,1-3H3
• InChIKey: OVOKMWJBWWSCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.583129
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5177057
• LogD (pH = 7.4): -1.8681765
• Log P: -0.38792035
• 摩尔折射率: 105.3207 cm^3
• 极化性: 38.881588 Å^3
• 极化表面积: 72.6 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: 0.48
• LOG S: -2.33
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 5