N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 408788
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1=C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H22N6O2/c1-25(12-9-15-6-2-3-10-20-15)18-14(5-4-11-21-18)13-22-19(27)16-7-8-17(26)24-23-16/h2-6,10-11H,7-9,12-13H2,1H3,(H,22,27)(H,24,26)
• InChIKey: HNLMGMQKYNOAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.636375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02376719
• LogD (pH = 7.4): 0.95818603
• Log P: 0.9886154
• 摩尔折射率: 101.7119 cm^3
• 极化性: 38.196064 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -4.88
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7