2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 842800
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(N2CC(C3CCN(c4ncccn4)CC3)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N6O/c1-27-19-17(13-21)18(3-9-22-19)26-12-6-16(14-26)15-4-10-25(11-5-15)20-23-7-2-8-24-20/h2-3,7-9,15-16H,4-6,10-12,14H2,1H3
• InChIKey: ABRJADDQVHTFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.544049
• LogD (pH = 7.4): 2.548303
• Log P: 2.5483572
• 摩尔折射率: 105.6239 cm^3
• 极化性: 38.990738 Å^3
• 极化表面积: 78.17 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.13
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 4