N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)propanamide

• ChemBase编号: 505074
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)c1ncnc2c1cc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C22H28N6O/c1-27(14-10-18-6-2-3-11-23-18)20(29)8-7-17-5-4-13-28(15-17)22-19-9-12-24-21(19)25-16-26-22/h2-3,6,9,11-12,16-17H,4-5,7-8,10,13-15H2,1H3,(H,24,25,26)
• InChIKey: FRWKDBLZCMIPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.562795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92412156
• LogD (pH = 7.4): 2.273062
• Log P: 2.4683902
• 摩尔折射率: 114.233 cm^3
• 极化性: 43.651234 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.12
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7