2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 763509
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(N2CCC(c3cc(N4CCCC4)ncn3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-27-20-16(13-21)18(4-7-22-20)25-10-5-15(6-11-25)17-12-19(24-14-23-17)26-8-2-3-9-26/h4,7,12,14-15H,2-3,5-6,8-11H2,1H3
• InChIKey: MBTSSQXLSXPABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4342844
• LogD (pH = 7.4): 2.7367117
• Log P: 2.7423606
• 摩尔折射率: 106.1631 cm^3
• 极化性: 38.908253 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: 2.77
• LOG S: -4.49
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 4