4-methyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 433460
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N5O3/c1-11-13(8-19)17(25)21-9-14(11)18(26)23-6-3-4-12(10-23)15(24)16-20-5-7-22(16)2/h5,7,9,12H,3-4,6,10H2,1-2H3,(H,21,25)
• InChIKey: IOSUIXTXAVKDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-5-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-5-({3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}carbonyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0059476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4144541
• LogD (pH = 7.4): -0.82015216
• Log P: -0.38644674
• 摩尔折射率: 94.3694 cm^3
• 极化性: 35.140907 Å^3
• 极化表面积: 108.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.31
• 极化表面积: 111.85 Å^2
• 可自由旋转的化学键: 3