1-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 834699
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2(CC2)N)cnn(c1=O)C
• Canonical SMILES: O=C(C1(N)CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H23N5O3/c1-19-13(21)8-11(9-18-19)20-6-7-23-12(10-20)2-5-17-14(22)15(16)3-4-15/h8-9,12H,2-7,10,16H2,1H3,(H,17,22)
• InChIKey: CGQRCOCSXZRKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-amino-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.170941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.290098
• LogD (pH = 7.4): -2.6316845
• Log P: -1.7050025
• 摩尔折射率: 86.1662 cm^3
• 极化性: 32.496258 Å^3
• 极化表面积: 100.26 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: 2
• Log P: -1.96
• LOG S: -1.18
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5