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

• ChemBase编号: 758360
• 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)C1Oc3c(N(C1)C)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CN(C)c2c(O1)cccc2)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)12-25-8-9-26-17(13-25)10-16(23-26)11-22-21(27)20-14-24(3)18-6-4-5-7-19(18)28-20/h4-7,10,15,20H,8-9,11-14H2,1-3H3,(H,22,27)
• InChIKey: AYXFLTLJSYURPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48099166
• LogD (pH = 7.4): 1.2873168
• Log P: 2.0267477
• 摩尔折射率: 120.7188 cm^3
• 极化性: 41.83936 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5