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

• ChemBase编号: 690036
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(CC2)N)CC1)C
• Canonical SMILES: O=C(C1(N)CC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H23N5O2/c1-19-13(21)8-12(10-18-19)20-6-2-11(3-7-20)9-17-14(22)15(16)4-5-15/h8,10-11H,2-7,9,16H2,1H3,(H,17,22)
• InChIKey: KXMOQCFSQNGAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7225597
• LogD (pH = 7.4): -2.0641444
• Log P: -1.1374665
• 摩尔折射率: 84.8061 cm^3
• 极化性: 31.769762 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.04
• LOG S: -0.99
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4