1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 759766
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C13H22N4O3/c1-11(10-16-6-8-20-9-7-16)14-4-5-17-13(19)3-2-12(18)15-17/h2-3,11,14H,4-10H2,1H3,(H,15,18)
• InChIKey: NEYGNYFCOYILRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{[1-(morpholin-4-yl)propan-2-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(1-methyl-2-morpholin-4-ylethyl)amino]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.945862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.291961
• LogD (pH = 7.4): -2.7834406
• Log P: -1.2309512
• 摩尔折射率: 75.7849 cm^3
• 极化性: 29.17781 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -1.38
• LOG S: -1.39
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 6