3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase编号: 544090
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCn2c(ncc2)CC)cnn(c1=O)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H28N6O3/c1-3-17-20-7-9-24(17)8-5-18(26)21-6-4-16-14-25(10-11-28-16)15-12-19(27)23(2)22-13-15/h7,9,12-13,16H,3-6,8,10-11,14H2,1-2H3,(H,21,26)
• InChIKey: SPESTWTYUXHDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.4917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6281464
• LogD (pH = 7.4): -0.83113056
• Log P: -0.63419026
• 摩尔折射率: 106.6729 cm^3
• 极化性: 39.86116 Å^3
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.35
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8