3-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 488693
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1c(N2CC(CC2)CN)cnn(c1=O)CCC(=O)NC(C)C
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)CCC(=O)NC(C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)18-14(21)4-6-20-15(22)7-13(9-17-20)19-5-3-12(8-16)10-19/h7,9,11-12H,3-6,8,10,16H2,1-2H3,(H,18,21)
• InChIKey: AGMUIZCTFXORDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{4-[3-(aminomethyl)pyrrolidin-1-yl]-6-oxopyridazin-1-yl}-N-isopropylpropanamide
• 别名: 3-[4-[3-(aminomethyl)-1-pyrrolidinyl]-6-oxo-1(6H)-pyridazinyl]-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.502664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.247248
• LogD (pH = 7.4): -3.812139
• Log P: -1.2237945
• 摩尔折射率: 86.7221 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 91.03 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: 4
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.66
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6