6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 863080
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-7-16(24)15(11-19-12)18(26)20-9-13-3-5-23(6-4-13)14-8-17(25)22(2)21-10-14/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,19,24)(H,20,26)
• InChIKey: RWHGPJMCYKSQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.132246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6206371
• LogD (pH = 7.4): -0.62064296
• Log P: -0.6206353
• 摩尔折射率: 101.0615 cm^3
• 极化性: 36.509953 Å^3
• 极化表面积: 94.11 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: -1.68
• LOG S: -1.68
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4