1-(3,4-dimethylphenyl)-3-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}urea

• ChemBase编号: 596398
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1c(N2CC(OCC2)CCNC(=O)Nc2cc(c(cc2)C)C)cnn(c1=O)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-4-5-16(10-15(14)2)23-20(27)21-7-6-18-13-25(8-9-28-18)17-11-19(26)24(3)22-12-17/h4-5,10-12,18H,6-9,13H2,1-3H3,(H2,21,23,27)
• InChIKey: FCJHUJPBAQBOSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.981369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4599563
• LogD (pH = 7.4): 1.4599572
• Log P: 1.4599574
• 摩尔折射率: 110.7697 cm^3
• 极化性: 40.38067 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5