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

• ChemBase编号: 762618
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(=O)cc(N2CC(CC2)CN)cn1)CC(=O)N(C(C)C)C
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)18(3)15(22)10-20-14(21)6-13(8-17-20)19-5-4-12(7-16)9-19/h6,8,11-12H,4-5,7,9-10,16H2,1-3H3
• InChIKey: FCWCYAQNDCFKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.621315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2605834
• LogD (pH = 7.4): -3.825476
• Log P: -1.2371311
• 摩尔折射率: 86.9194 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 82.24 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: 1
• Log P: -1.14
• LOG S: -1.78
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5