2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 332363
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)CC(C1)CNc1c(C#N)ccc(n1)C)C1CC1
• Canonical SMILES: N#Cc1ccc(nc1NCC1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C15H18N4O/c1-10-2-3-12(7-16)15(18-10)17-8-11-6-14(20)19(9-11)13-4-5-13/h2-3,11,13H,4-6,8-9H2,1H3,(H,17,18)
• InChIKey: ONMUNJWKSIMHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}-6-methylpyridine-3-carbonitrile
• 别名: 2-{[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]amino}-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.671047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4008614
• LogD (pH = 7.4): 0.4082398
• Log P: 0.4083347
• 摩尔折射率: 77.1275 cm^3
• 极化性: 28.660215 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.9
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4