2-methoxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 597675
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n12c(cc(n1)CNC(=O)c1c(nc3c(c1)CCC3)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-25-7-8-26-17(13-25)10-16(24-26)11-22-20(27)18-9-15-5-4-6-19(15)23-21(18)28-3/h9-10,14H,4-8,11-13H2,1-3H3,(H,22,27)
• InChIKey: KUPIQZUAAQDAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.64
• LOG S: -4.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.19200689
• LogD (pH = 7.4): 1.5768241
• Log P: 2.3162587
• 摩尔折射率: 120.2995 cm^3
• 极化性: 41.283096 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.2398405
• 质子受体: 5
• 质子供体: 1