3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide

• ChemBase编号: 501861
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)CCn1c(=O)cccc1C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)13-23-9-10-25-18(14-23)11-17(22-25)12-21-19(26)7-8-24-16(3)5-4-6-20(24)27/h4-6,11,15H,7-10,12-14H2,1-3H3,(H,21,26)
• InChIKey: MGRHHNURASQZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.473949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.765404
• LogD (pH = 7.4): 0.0028910572
• Log P: 0.7423214
• 摩尔折射率: 119.4532 cm^3
• 极化性: 40.36458 Å^3
• 极化表面积: 70.47 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: 0.17
• LOG S: -3.36
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7