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

• ChemBase编号: 350002
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n12c(cc(n1)CNC(=O)C1NC(=O)C(SC1)(C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C18H29N5O2S/c1-12(2)9-22-5-6-23-14(10-22)7-13(21-23)8-19-16(24)15-11-26-18(3,4)17(25)20-15/h7,12,15H,5-6,8-11H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: HAYCJMGAUXPBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.840597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.855738
• LogD (pH = 7.4): -0.08768662
• Log P: 0.65193635
• 摩尔折射率: 115.0222 cm^3
• 极化性: 40.24758 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.21
• LOG S: -3.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5