N-methyl-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 569363
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1cnn2c1nccc2)CCc1ccccn1
• InChI: InChI=1S/C23H28N6O2/c1-27(15-10-19-7-2-3-11-24-19)21(30)9-8-18-6-4-13-28(17-18)23(31)20-16-26-29-14-5-12-25-22(20)29/h2-3,5,7,11-12,14,16,18H,4,6,8-10,13,15,17H2,1H3
• InChIKey: OKMQYYFNPWBCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1569173
• LogD (pH = 7.4): 1.2003099
• Log P: 1.2008944
• 摩尔折射率: 128.3749 cm^3
• 极化性: 44.67456 Å^3
• 极化表面积: 83.7 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: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.89
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 7